data_HDFSGN _publ_author_name 'H. D. Flack' _publ_author_email 'Crystal@Flack.ch' _publ_author_fax '41 2237 96108' _publ_author_phone '41 2237 96249' _publ_author_address ; Laboratoire de Cristallographie University of Geneva 24 quai Ernest Ansermet CH-1211 Geneva 4 Switzerland ; _publ_location 'ftp://ftp.unige.ch/pub/soft/crystal/xcode/twin.cif.txt' _publ_version 'Version 1.07 08h07 20 Feb 2004' _publ_body_contents ; Do not quote or copy and beware of the numerous typing errors. Restricted to twinning laws (or orientation ambiguities): (a) No metric specialization (b) All peaks of the diffraction pattern can be indexed (i.e. given integer coordinates) on a single reciprocal lattice. Because: (a) Requires a more complicated treatment seeking the 'hidden' metrical relationships which only occur for special values of the unit cell dimensions (b) If more than one orientation of the reciprocal lattice is required, this is detectable (on an area detector system) at the indexing stage and consequently the twin law can be identified as part of the indexing process. The fact that all reflections may be indexed on a single reciprocal lattice does not mean that there is only one domain present in the sample but does mean that the orientation relationships between the domains is strictly limited and may be tabulated for every possible case. Abbreviated symbols for directions given in terms of the conventional lattice basis. The symbol is omitted for directions parallel to an unique axis. direction [ u, v, w] symbol [ 1, 0, 0] [100] [ 0, 1, 0] [010] [ 0, 0, 1] [001] [ 1, 1, 0] [110] [-1, 1, 0] [i10] [ 0, 1, 1] [011] [ 0,-1, 1] [0i1] [ 1, 0, 1] [101] [-1, 0, 1] [i01] [ 1, 1, 1] [111] [-1, 1, 1] [i11] [ 1,-1, 1] [1i1] [ 1, 1,-1] [11i] [ 2, 1, 0] [210] [ 1, 2, 0] [120] [-1, 1, 0] [i10] Symbols for symmetry operations: symbol restriction definition N[uvw] N=2,3,4,6 Counter-clockwise rotation of 360/N degrees around [uvw] N(N-1)[uvw] N=2,3,4,6 Counter-clockwise rotation of 360 (N - 1)/N degrees around [uvw] m[uvw] Reflection through the plane perpendicular to [uvw] N-[uvw] N=3,4,6 Counter-clockwise rotation of 360/N degrees around [uvw] followed by inversion in the origin N-(N-1)[uvw] N=3,4,6 Counter-clockwise rotation of 360 (N - 1)/N degrees around [uvw] followed by inversion in the origin 1 Identity Variables v(symop) indicates the mass fraction in the sample of the domain obtained by the twinning operation 'symop'. v(chiral) indicates the mass fraction in the sample of domains with the same chirality as the domain generated by the identity operation. v(chiral) a generalization of the Flack parameter applicable to chiral crystal structures. See F&B (1999). v(polar) indicates the mass fraction in the sample of domains with the same polarity as the domain generated by the identity operation. v(PROPERTY) indicates the mass fraction in the sample of domains with the same PROPERTY as the domain generated by the identity operation. ; #------------------------------------------------------------------------- data_SG001 loop_ _symmetry_space_group_name_H-M 'P 1' loop_ _symmetry_twin_law_id _symmetry_twin_law TO1 '1' TO2 '1-' _crystal_property_chirality chiral _crystal_property_polarity polar _crystal_property_inversion non-centrosymmetric _crystal_property_chirality_value 'v(chiral) = v(TO2) = 1.0 - v(TO1)' _crystal_property_polarity _value 'v(polar) = v(TO2) = 1.0 - v(TO1)' _crystal_property_inversion_x 0.0 _crystal_property_inversion_y 0.0 _crystal_property_inversion_z 0.0 _crystal_property_inversion_ent i _crystal_twin_normality normal _crystal_twin_obliquity 0.0 _crystal_twin_translation_index 1 _crystal_twin_rotation_index 2 loop_ _refine_twin_implementation_software _refine_twin_implementation_command SHELXL97 'TWIN' SHELXL97 'BASF 0.5' SHELXL97 'MOVE 1 1 1 -1' loop_ _refine_twin_implementation_software _symmetry_twin_law_id _refine_twin_lawsandfraction SHELXL97 TO1 '1 v(TO1)= 1.0 - BASF1' SHELXL97 TO2 '1- v(TO2)= BASF1' loop_ _refine_twin_implementation_software _refine_twin_Flack SHELXL97 'Flack = BASF1' #------------------------------------------------------------------------- data_SG002 loop_ _symmetry_space_group_name_H-M 'P 1-' loop_ _symmetry_twin_law_id _symmetry_twin_law TO1 '1 1-' _crystal_property_chirality achiral _crystal_property_polarity non-polar _crystal_property_inversion centrosymmetric _crystal_twin_normality normal _crystal_twin_obliquity 0.0 _crystal_twin_translation_index 1 _crystal_twin_rotation_index 1 #------------------------------------------------------------------------- data_SG003 loop_ _symmetry_space_group_name_H-M 'P 2' 'P 21' 'C 2' loop_ _symmetry_twin_law_id _symmetry_twin_law TO1 '1 2' TO2 '1- m' _crystal_property_chirality chiral _crystal_property_polarity polar _crystal_property_inversion non-centrosymmetric _crystal_property_chirality_value 'v(chiral) = v(TO2) = 1.0 - v(TO1)' _crystal_property_polarity _value 'v(polar) = v(TO2) = 1.0 - v(TO1)' _crystal_property_inversion_x 0.0 _crystal_property_inversion_y 0.0 _crystal_property_inversion_z 0.0 _crystal_property_inversion_ent i _crystal_twin_normality normal _crystal_twin_obliquity 0.0 _crystal_twin_translation_index 1 _crystal_twin_rotation_index 2 loop_ _refine_twin_implementation_software _refine_twin_implementation_command SHELXL97 'TWIN' SHELXL97 'BASF 0.5' SHELXL97 'MOVE 1 1 1 -1' loop_ _refine_twin_implementation_software _symmetry_twin_law_id _refine_twin_lawsandfraction SHELXL97 TO1 '1 v(TO1)= 1.0 - BASF1' SHELXL97 TO2 '1- v(TO2)= BASF1' loop_ _refine_twin_implementation_software _refine_twin_Flack SHELXL97 'Flack = BASF1' #------------------------------------------------------------------------- data_SG006 loop_ _symmetry_space_group_name_H-M 'P m' 'P c' 'C m' 'C c' loop_ _symmetry_twin_law_id _symmetry_twin_law TO1 '1 m' TO2 '2 1-' _crystal_property_chirality achiral _crystal_property_polarity polar _crystal_property_inversion non-centrosymmetric _crystal_property_polarity _value 'v(polar) = v(TO2) = 1.0 - v(TO1)' _crystal_property_inversion_x 0.0 _crystal_property_inversion_y 0.0 _crystal_property_inversion_z 0.0 _crystal_property_inversion_ent i _crystal_twin_normality normal _crystal_twin_obliquity 0.0 _crystal_twin_translation_index 1 _crystal_twin_rotation_index 2 loop_ _refine_twin_implementation_software _refine_twin_implementation_command SHELXL97 'TWIN' SHELXL97 'BASF 0.5' SHELXL97 'MOVE 1 1 1 -1' loop_ _refine_twin_implementation_software _symmetry_twin_law_id _refine_twin_lawsandfraction SHELXL97 TO1 '1 v(TO1)= 1.0 - BASF1' SHELXL97 TO2 '1- v(TO2)= BASF1' loop_ _refine_twin_implementation_software _refine_twin_Flack SHELXL97 'Flack = BASF1' #------------------------------------------------------------------------- data_SG010 loop_ _symmetry_space_group_name_H-M 'P 2/m' 'P 21/m' 'C 2/m' 'P 2/c' 'P 21/c' 'C 2/c' loop_ _symmetry_twin_law_id _symmetry_twin_law TO1 '1 2 1- m' _crystal_property_chirality achiral _crystal_property_polarity non-polar _crystal_property_inversion centrosymmetric _crystal_twin_normality normal _crystal_twin_obliquity 0.0 _crystal_twin_translation_index 1 _crystal_twin_rotation_index 1 #------------------------------------------------------------------------- data_SG016 loop_ _symmetry_space_group_name_H-M 'P 2 2 2' 'P 2 2 21' 'P 21 21 2' 'P 21 21 21' 'C 2 2 21' 'C 2 2 2' 'F 2 2 2' 'I 2 2 2' 'I 21 21 21' loop_ _symmetry_twin_law_id _symmetry_twin_law TO1 '1 2[100] 2[010] 2[001]' TO2 '1- m[100] m[010] m[001]' _crystal_property_chirality chiral _crystal_property_polarity non-polar _crystal_property_inversion non-centrosymmetric _crystal_property_chirality_value 'v(chiral) = v(TO2) = 1.0 - v(TO1)' _crystal_property_inversion_x 0.0 _crystal_property_inversion_y 0.0 _crystal_property_inversion_z 0.0 _crystal_property_inversion_ent i _crystal_twin_normality normal _crystal_twin_obliquity 0.0 _crystal_twin_translation_index 1 _crystal_twin_rotation_index 2 loop_ _refine_twin_implementation_software _refine_twin_implementation_command SHELXL97 'TWIN' SHELXL97 'BASF 0.5' SHELXL97 'MOVE 1 1 1 -1' loop_ _refine_twin_implementation_software _symmetry_twin_law_id _refine_twin_lawsandfraction SHELXL97 TO1 '1 v(TO1)= 1.0 - BASF1' SHELXL97 TO2 '1- v(TO2)= BASF1' loop_ _refine_twin_implementation_software _refine_twin_Flack SHELXL97 'Flack = BASF1' #------------------------------------------------------------------------- data_SG025 loop_ _symmetry_space_group_name_H-M 'P m m 2' 'P m c 21' 'P m c 21' 'P c c 2' 'P m a 2' 'P c a 21' 'P n c 2' 'P m n 21' 'P b a 2' 'P n a 21' 'P n n 2' 'C m m 2' 'C m c 21' 'C c c 2' 'A m m 2' 'A e m 2' 'A m a 2' 'A e a 2' 'F m m 2' 'I m m 2' 'I b a 2' 'I m a 2' loop_ _symmetry_twin_law_id _symmetry_twin_law TO1 '1 2[001] m[100] m[010]' TO2 '2[100] 2[010] 1- m[001]' _crystal_property_chirality achiral _crystal_property_polarity polar _crystal_property_inversion non-centrosymmetric _crystal_property_polarity _value 'v(polar) = v(TO2) = 1.0 - v(TO1)' _crystal_property_inversion_x 0.0 _crystal_property_inversion_y 0.0 _crystal_property_inversion_z 0.0 _crystal_property_inversion_ent i _crystal_twin_normality normal _crystal_twin_obliquity 0.0 _crystal_twin_translation_index 1 _crystal_twin_rotation_index 2 loop_ _refine_twin_implementation_software _refine_twin_implementation_command SHELXL97 'TWIN' SHELXL97 'BASF 0.5' SHELXL97 'MOVE 1 1 1 -1' loop_ _refine_twin_implementation_software _symmetry_twin_law_id _refine_twin_lawsandfraction SHELXL97 TO1 '1 v(TO1)= 1.0 - BASF1' SHELXL97 TO2 '1- v(TO2)= BASF1' loop_ _refine_twin_implementation_software _refine_twin_Flack SHELXL97 'Flack = BASF1' #------------------------------------------------------------------------- data_SG043 loop_ _symmetry_space_group_name_H-M 'F d d 2' loop_ _symmetry_twin_law_id _symmetry_twin_law TO1 '1 2[001] m[100] m[010]' TO2 '2[100] 2[010] 1- m[001]' _crystal_property_chirality achiral _crystal_property_polarity polar _crystal_property_inversion non-centrosymmetric _crystal_property_polarity _value 'v(polar) = v(TO2) = 1.0 - v(TO1)' _crystal_property_inversion_x 0.125 _crystal_property_inversion_y 0.125 _crystal_property_inversion_z 0.0 _crystal_property_inversion_ent i _crystal_twin_normality normal _crystal_twin_obliquity 0.0 _crystal_twin_translation_index 1 _crystal_twin_rotation_index 2 loop_ _refine_twin_implementation_software _refine_twin_implementation_command SHELXL97 'TWIN' SHELXL97 'BASF 0.5' SHELXL97 'MOVE .25 .25 1 -1' loop_ _refine_twin_implementation_software _symmetry_twin_law_id _refine_twin_lawsandfraction SHELXL97 TO1 '1 v(TO1)= 1.0 - BASF1' SHELXL97 TO2 '1- v(TO2)= BASF1' loop_ _refine_twin_implementation_software _refine_twin_Flack SHELXL97 'Flack = BASF1' #------------------------------------------------------------------------- data_SG047 loop_ _symmetry_space_group_name_H-M 'P m m m' 'P n n n' 'P c c m' 'P b a n' 'P m m a' 'P n n a' 'P m n a' 'P c c a' 'P b a m' 'P c c n' 'P b c m' 'P n n m' 'P m m n' 'P b c n' 'P b c a' 'P n m a' 'C m c m' 'C m c e' 'C m m m' 'C c c m' 'C m m e' 'C c c e' 'F m m m' 'F d d d' 'I m m m' 'I b a m' 'I b c a' 'I m m a' loop_ _symmetry_twin_law_id _symmetry_twin_law TO1 '1 2[100] 2[010] 2[001] 1- m[100] m[010] m[001]' _crystal_property_chirality achiral _crystal_property_polarity non-polar _crystal_property_inversion centrosymmetric _crystal_twin_normality normal _crystal_twin_obliquity 0.0 _crystal_twin_translation_index 1 _crystal_twin_rotation_index 1 #------------------------------------------------------------------------- data_SG075 loop_ _symmetry_space_group_name_H-M 'P 4' 'P 42' 'I 4' loop_ _symmetry_twin_law_id _symmetry_twin_law TO1 '1 2[001] 4 4(3)' TO2 '2[100] 2[010] 2[i10] 2[110]' TO3 '1- m[001] 4- 4-(3)' TO4 'm[100] m[010] m[i10] m[110]' _crystal_property_chirality chiral _crystal_property_polarity polar _crystal_property_inversion non-centrosymmetric _crystal_property_chirality_value 'v(chiral) = v(TO3) + v(TO4)' _crystal_property_polarity _value 'v(polar) = v(TO2) + v(TO3)' _crystal_property_inversion_x 0.0 _crystal_property_inversion_y 0.0 _crystal_property_inversion_z 0.0 _crystal_property_inversion_ent i _crystal_twin_normality normal _crystal_twin_obliquity 0.0 _crystal_twin_translation_index 1 _crystal_twin_rotation_index 4 loop_ _refine_twin_implementation_software _refine_twin_implementation_command SHELXL97 'TWIN 0 1 0 1 0 0 0 0 -1 -4' SHELXL97 'BASF 0.25 0.25 0.25' SHELXL97 'MOVE 1 1 1 -1' loop_ _refine_twin_implementation_software _symmetry_twin_law_id _refine_twin_lawsandfraction SHELXL97 TO1 '1 v(TO1)= 1.0 - SUM(BASFs)' SHELXL97 TO2 '2[110] v(TO2)= BASF1' SHELXL97 TO3 '1- v(TO3)= BASF2' SHELXL97 TO4 'm[110] v(TO4)= BASF3' loop_ _refine_twin_implementation_software _refine_twin_Flack SHELXL97 'Flack = BASF2 + BASF3' #------------------------------------------------------------------------- data_SG076 loop_ _symmetry_space_group_name_H-M 'P 41' 'P 43' loop_ _symmetry_twin_law_id _symmetry_twin_law TO1 '1 2[001] 4 4(3)' TO2 '2[100] 2[010] 2[i10] 2[110]' TO3 '1- m[001] 4- 4-(3)' TO4 'm[100] m[010] m[i10] m[110]' _crystal_property_chirality chiral _crystal_property_polarity polar _crystal_property_inversion non-centrosymmetric _crystal_property_chirality_value 'v(chiral) = v(TO3) + v(TO4)' _crystal_property_polarity _value 'v(polar) = v(TO3) + v(TO2)' _crystal_property_inversion_x 0.0 _crystal_property_inversion_y 0.0 _crystal_property_inversion_z 0.0 _crystal_property_inversion_ent e _crystal_twin_normality normal _crystal_twin_obliquity 0.0 _crystal_twin_translation_index 1 _crystal_twin_rotation_index 4 loop_ _refine_twin_implementation_software _refine_twin_implementation_command SHELXL97 'TWIN 0 1 0 1 0 0 0 0 -1 -4' SHELXL97 'BASF 0.25 0.25 0.25' SHELXL97 'MOVE 1 1 1 -1' SHELXL97 'SYMM - for MOVE also change the sign of ALL numbers on all SYMMs' loop_ _refine_twin_implementation_software _symmetry_twin_law_id _refine_twin_lawsandfraction SHELXL97 TO1 '1 v(TO1)= 1.0 - SUM(BASFs)' SHELXL97 TO2 '2[110] v(TO2)= BASF1' SHELXL97 TO3 '1- v(TO3)= BASF2' SHELXL97 TO4 'm[110] v(TO4)= BASF3' loop_ _refine_twin_implementation_software _refine_twin_Flack SHELXL97 'Flack = BASF2 + BASF3' #------------------------------------------------------------------------- data_SG080 loop_ _symmetry_space_group_name_H-M 'I 41' loop_ _symmetry_twin_law_id _symmetry_twin_law TO1 '1 2[001] 4 4(3)' TO2 '2[100] 2[010] 2[i10] 2[110]' TO3 '1- m[001] 4- 4-(3)' TO4 'm[100] m[010] m[i10] m[110]' _crystal_property_chirality chiral _crystal_property_polarity polar _crystal_property_inversion non-centrosymmetric _crystal_property_chirality_value 'v(chiral) = v(TO3) + v(TO4)' _crystal_property_polarity _value 'v(polar) = v(TO3) + v(TO2)' _crystal_property_inversion_x 0.25 _crystal_property_inversion_y 0.0 _crystal_property_inversion_z 0.0 _crystal_property_inversion_ent i _crystal_twin_normality normal _crystal_twin_obliquity 0.0 _crystal_twin_translation_index 1 _crystal_twin_rotation_index 4 loop_ _refine_twin_implementation_software _refine_twin_implementation_command SHELXL97 'TWIN 0 1 0 1 0 0 0 0 -1 -4' SHELXL97 'BASF 0.25 0.25 0.25' SHELXL97 'MOVE 1 0.5 1 -1' loop_ _refine_twin_implementation_software _symmetry_twin_law_id _refine_twin_lawsandfraction SHELXL97 TO1 '1 v(TO1)= 1.0 - SUM(BASFs)' SHELXL97 TO2 '2[110] v(TO2)= BASF1' SHELXL97 TO3 '1- v(TO3)= BASF2' SHELXL97 TO4 'm[110] v(TO4)= BASF3' loop_ _refine_twin_implementation_software _refine_twin_Flack SHELXL97 'Flack = BASF2 + BASF3' #------------------------------------------------------------------------- data_SG081 loop_ _symmetry_space_group_name_H-M 'P 4-' 'I 4-' loop_ _symmetry_twin_law_id _symmetry_twin_law TO1 '1 2[001] 4- 4-(3)' TO2 '2[100] 2[010] m[i10] m[110]' TO3 '2[i10] 2[110] m[010] m[100]' TO4 '4 4(3) m[001] 1-' _crystal_property_chirality achiral _crystal_property_polarity non-polar _crystal_property_inversion non-centrosymmetric _crystal_property_inversion_x 0.0 _crystal_property_inversion_y 0.0 _crystal_property_inversion_z 0.0 _crystal_property_inversion_ent i _crystal_twin_normality normal _crystal_twin_obliquity 0.0 _crystal_twin_translation_index 1 _crystal_twin_rotation_index 4 loop_ _refine_twin_implementation_software _refine_twin_implementation_command SHELXL97 'TWIN 0 1 0 1 0 0 0 0 -1 -4' SHELXL97 'BASF 0.25 0.25 0.25' SHELXL97 'MOVE 1 1 1 -1' loop_ _refine_twin_implementation_software _symmetry_twin_law_id _refine_twin_lawsandfraction SHELXL97 TO1 '1 v(TO1)= 1.0 - SUM(BASFs)' SHELXL97 TO3 '2[110] v(TO3)= BASF1' SHELXL97 TO4 '1- v(TO4)= BASF2' SHELXL97 TO2 'm[110] v(TO2)= BASF3' #------------------------------------------------------------------------- data_SG083 loop_ _symmetry_space_group_name_H-M 'P 4/m' 'P 42/m' 'P 4/n' 'P 42/n' 'I 4/m' 'I 41/a' loop_ _symmetry_twin_law_id _symmetry_twin_law TO1 '1 2[001] 4 4(3) 1- m[001] 4- 4-(3)' TO2 '2[100] 2[010] 2[i10] 2[110] m[100] m[010] m[i10] m[110]' _crystal_property_chirality achiral _crystal_property_polarity non-polar _crystal_property_inversion centrosymmetric _crystal_twin_normality normal _crystal_twin_obliquity 0.0 _crystal_twin_translation_index 1 _crystal_twin_rotation_index 2 loop_ _refine_twin_implementation_software _refine_twin_implementation_command SHELXL97 'TWIN 0 1 0 1 0 0 0 0 -1 2' SHELXL97 'BASF 0.5' loop_ _refine_twin_implementation_software _symmetry_twin_law_id _refine_twin_lawsandfraction SHELXL97 TO1 '1 v(TO1)= 1.0 - BASF1' SHELXL97 TO2 '2[110] v(TO2)= BASF1' #------------------------------------------------------------------------- data_SG089 loop_ _symmetry_space_group_name_H-M 'P 4 2 2' 'P 4 21 2' 'P 42 2 2' 'P 42 212' 'I 4 2 2' loop_ _symmetry_twin_law_id _symmetry_twin_law TO1 '1 2[100] 2[010] 2[001] 2[i10] 4 4(3) 2[110]' TO2 '1- m[100] m[010] m[001] m[i10] 4- 4-(3) m[110]' _crystal_property_chirality chiral _crystal_property_polarity non-polar _crystal_property_inversion non-centrosymmetric _crystal_property_chirality_value 'v(chiral) = v(TO2) = 1.0 - v(TO1)' _crystal_property_inversion_x 0.0 _crystal_property_inversion_y 0.0 _crystal_property_inversion_z 0.0 _crystal_property_inversion_ent i _crystal_twin_normality normal _crystal_twin_obliquity 0.0 _crystal_twin_translation_index 1 _crystal_twin_rotation_index 2 loop_ _refine_twin_implementation_software _refine_twin_implementation_command SHELXL97 'TWIN' SHELXL97 'BASF 0.5' SHELXL97 'MOVE 1 1 1 -1' loop_ _refine_twin_implementation_software _symmetry_twin_law_id _refine_twin_lawsandfraction SHELXL97 TO1 '1 v(TO1)= 1.0 - BASF1' SHELXL97 TO2 '1- v(TO2)= BASF1' loop_ _refine_twin_implementation_software _refine_twin_Flack SHELXL97 'Flack = BASF1' #------------------------------------------------------------------------- data_SG091 loop_ _symmetry_space_group_name_H-M 'P 41 2 2' 'P 43 2 2' loop_ _symmetry_twin_law_id _symmetry_twin_law TO1 '1 2[100] 2[010] 2[001] 2[i10] 4 4(3) 2[110]' TO2 '1- m[100] m[010] m[001] m[i10] 4- 4-(3) m[110]' _crystal_property_chirality chiral _crystal_property_polarity non-polar _crystal_property_inversion non-centrosymmetric _crystal_property_chirality_value 'v(chiral) = v(TO2) = 1.0 - v(TO1)' _crystal_property_inversion_x 0.0 _crystal_property_inversion_y 0.0 _crystal_property_inversion_z 0.0 _crystal_property_inversion_ent e _crystal_twin_normality normal _crystal_twin_obliquity 0.0 _crystal_twin_translation_index 1 _crystal_twin_rotation_index 2 loop_ _refine_twin_implementation_software _refine_twin_implementation_command SHELXL97 'TWIN' SHELXL97 'BASF 0.5' SHELXL97 'MOVE 1 1 1 -1' SHELXL97 'SYMM - for MOVE also change the sign of ALL numbers on all SYMMs' loop_ _refine_twin_implementation_software _symmetry_twin_law_id _refine_twin_lawsandfraction SHELXL97 TO1 '1 v(TO1)= 1.0 - BASF1' SHELXL97 TO2 '1- v(TO2)= BASF1' loop_ _refine_twin_implementation_software _refine_twin_Flack SHELXL97 'Flack = BASF1' #------------------------------------------------------------------------- data_SG092 loop_ _symmetry_space_group_name_H-M 'P 41 21 2' 'P 43 21 2' loop_ _symmetry_twin_law_id _symmetry_twin_law TO1 '1 2[100] 2[010] 2[001] 2[i10] 4 4(3) 2[110]' TO2 '1- m[100] m[010] m[001] m[i10] 4- 4-(3) m[110]' _crystal_property_chirality chiral _crystal_property_polarity non-polar _crystal_property_inversion non-centrosymmetric _crystal_property_chirality_value 'v(chiral) = v(TO2) = 1.0 - v(TO1)' _crystal_property_inversion_x 0.0 _crystal_property_inversion_y 0.0 _crystal_property_inversion_z 0.0 _crystal_property_inversion_ent e _crystal_twin_normality normal _crystal_twin_obliquity 0.0 _crystal_twin_translation_index 1 _crystal_twin_rotation_index 2 loop_ _refine_twin_implementation_software _refine_twin_implementation_command SHELXL97 'TWIN' SHELXL97 'BASF 0.5' SHELXL97 'MOVE 1 1 1 -1' SHELXL97 'SYMM - for MOVE also change the sign of ALL numbers on all SYMMs' loop_ _refine_twin_implementation_software _symmetry_twin_law_id _refine_twin_lawsandfraction SHELXL97 TO1 '1 v(TO1)= 1.0 - BASF1' SHELXL97 TO2 '1- v(TO2)= BASF1' loop_ _refine_twin_implementation_software _refine_twin_Flack SHELXL97 'Flack = BASF1' #------------------------------------------------------------------------- data_SG098 loop_ _symmetry_space_group_name_H-M 'I 41 2 2' loop_ _symmetry_twin_law_id _symmetry_twin_law TO1 '1 2[100] 2[010] 2[001] 2[i10] 4 4(3) 2[110]' TO2 '1- m[100] m[010] m[001] m[i10] 4- 4-(3) m[110]' _crystal_property_chirality chiral _crystal_property_polarity non-polar _crystal_property_inversion non-centrosymmetric _crystal_property_chirality_value 'v(chiral) = v(TO2) = 1.0 - v(TO1)' _crystal_property_inversion_x 0.25 _crystal_property_inversion_y 0.0 _crystal_property_inversion_z 0.125 _crystal_property_inversion_ent i _crystal_twin_normality normal _crystal_twin_obliquity 0.0 _crystal_twin_translation_index 1 _crystal_twin_rotation_index 2 loop_ _refine_twin_implementation_software _refine_twin_implementation_command SHELXL97 'TWIN' SHELXL97 'BASF 0.5' SHELXL97 'MOVE 1 .5 .25 -1' loop_ _refine_twin_implementation_software _symmetry_twin_law_id _refine_twin_lawsandfraction SHELXL97 TO1 '1 v(TO1)= 1.0 - BASF1' SHELXL97 TO2 '1- v(TO2)= BASF1' loop_ _refine_twin_implementation_software _refine_twin_Flack SHELXL97 'Flack = BASF1' #------------------------------------------------------------------------- data_SG099 loop_ _symmetry_space_group_name_H-M 'P 4 m m' 'P 4 b m' 'P 42 c m' 'P 42 n m' 'P 4 c c' 'P 4 n c' 'P 42 m c' 'P 42 b c' 'I 4 m m' 'I 4 c m' loop_ _symmetry_twin_law_id _symmetry_twin_law TO1 '1 2[001] 4 4(3) m[100] m[010] m[i10] m[110]' TO2 '2[100] 2[010] 2[i10] 2[110] 1- m[001] 4- 4-(3)' _crystal_property_chirality achiral _crystal_property_polarity polar _crystal_property_inversion non-centrosymmetric _crystal_property_polarity _value 'v(polar) = v(TO2) = 1.0 - v(TO1)' _crystal_property_inversion_x 0.0 _crystal_property_inversion_y 0.0 _crystal_property_inversion_z 0.0 _crystal_property_inversion_ent i _crystal_twin_normality normal _crystal_twin_obliquity 0.0 _crystal_twin_translation_index 1 _crystal_twin_rotation_index 2 loop_ _refine_twin_implementation_software _refine_twin_implementation_command SHELXL97 'TWIN' SHELXL97 'BASF 0.5' SHELXL97 'MOVE 1 1 1 -1' loop_ _refine_twin_implementation_software _symmetry_twin_law_id _refine_twin_lawsandfraction SHELXL97 TO1 '1 v(TO1)= 1.0 - BASF1' SHELXL97 TO2 '1- v(TO2)= BASF1' loop_ _refine_twin_implementation_software _refine_twin_Flack SHELXL97 'Flack = BASF1' #------------------------------------------------------------------------- data_SG109 loop_ _symmetry_space_group_name_H-M 'I 41 m d' 'I 41 c d' loop_ _symmetry_twin_law_id _symmetry_twin_law TO1 '1 2[001] 4 4(3) m[100] m[010] m[i10] m[110]' TO2 '2[100] 2[010] 2[i10] 2[110] 1- m[001] 4- 4-(3)' _crystal_property_chirality achiral _crystal_property_polarity polar _crystal_property_inversion non-centrosymmetric _crystal_property_polarity _value 'v(polar) = v(TO2) = 1.0 - v(TO1)' _crystal_property_inversion_x 0.25 _crystal_property_inversion_y 0.0 _crystal_property_inversion_z 0.0 _crystal_property_inversion_ent i _crystal_twin_normality normal _crystal_twin_obliquity 0.0 _crystal_twin_translation_index 1 _crystal_twin_rotation_index 2 loop_ _refine_twin_implementation_software _refine_twin_implementation_command SHELXL97 'TWIN' SHELXL97 'BASF 0.5' SHELXL97 'MOVE 1 .5 1 -1' loop_ _refine_twin_implementation_software _symmetry_twin_law_id _refine_twin_lawsandfraction SHELXL97 TO1 '1 v(TO1)= 1.0 - BASF1' SHELXL97 TO2 '1- v(TO2)= BASF1' loop_ _refine_twin_implementation_software _refine_twin_Flack SHELXL97 'Flack = BASF1' #------------------------------------------------------------------------- data_SG111 loop_ _symmetry_space_group_name_H-M 'P 4- 2 m' 'P 4- 2 c' 'P 4- 21 m' 'P 4- 21 c' 'I 4- 2 m' 'I 4- 2 d' loop_ _symmetry_twin_law_id _symmetry_twin_law TO1 '1 2[100] 2[010] 2[001] m[i10] 4- 4-(3) m[110]' TO2 '2[i10] 4(3) 4 2[110] 1- m[010] m[100] m[001]' _crystal_property_chirality achiral _crystal_property_polarity non-polar _crystal_property_inversion non-centrosymmetric _crystal_property_inversion_x 0.0 _crystal_property_inversion_y 0.0 _crystal_property_inversion_z 0.0 _crystal_property_inversion_ent i _crystal_twin_normality normal _crystal_twin_obliquity 0.0 _crystal_twin_translation_index 1 _crystal_twin_rotation_index 2 loop_ _refine_twin_implementation_software _refine_twin_implementation_command SHELXL97 'TWIN' SHELXL97 'BASF 0.5' SHELXL97 'MOVE 1 1 1 -1' loop_ _refine_twin_implementation_software _symmetry_twin_law_id _refine_twin_lawsandfraction SHELXL97 TO1 '1 v(TO1)= 1.0 - BASF1' SHELXL97 TO2 '1- v(TO2)= BASF1' loop_ _refine_twin_implementation_software _refine_twin_Flack SHELXL97 'Flack = BASF1' #------------------------------------------------------------------------- data_SG115 loop_ _symmetry_space_group_name_H-M 'P 4- m 2' 'P 4- c 2' 'P 4- b 2' 'P 4- n 2' 'I 4- m 2' 'I 4- c 2' loop_ _symmetry_twin_law_id _symmetry_twin_law TO1 '1 2[001] 2[i10] 2[110] m[100] m[010] 4- 4-(3)' TO2 '2[100] 2[010] 4 4(3) 1- m[001] m[i10] m[110]' _crystal_property_chirality achiral _crystal_property_polarity non-polar _crystal_property_inversion non-centrosymmetric _crystal_property_inversion_x 0.0 _crystal_property_inversion_y 0.0 _crystal_property_inversion_z 0.0 _crystal_property_inversion_ent i _crystal_twin_normality normal _crystal_twin_obliquity 0.0 _crystal_twin_translation_index 1 _crystal_twin_rotation_index 2 loop_ _refine_twin_implementation_software _refine_twin_implementation_command SHELXL97 'TWIN' SHELXL97 'BASF 0.5' SHELXL97 'MOVE 1 1 1 -1' loop_ _refine_twin_implementation_software _symmetry_twin_law_id _refine_twin_lawsandfraction SHELXL97 TO1 '1 v(TO1)= 1.0 - BASF1' SHELXL97 TO2 '1- v(TO2)= BASF1' loop_ _refine_twin_implementation_software _refine_twin_Flack SHELXL97 'Flack = BASF1' #------------------------------------------------------------------------- data_SG122 loop_ _symmetry_space_group_name_H-M 'I 4- 2 d' loop_ _symmetry_twin_law_id _symmetry_twin_law TO1 '1 2[100] 2[010] 2[001] m[i10] 4- 4-(3) m[110]' TO2 '2[i10] 4(3) 4 2[110] 1- m[010] m[100] m[001]' _crystal_property_chirality achiral _crystal_property_polarity non-polar _crystal_property_inversion non-centrosymmetric _crystal_property_inversion_x 0.25 _crystal_property_inversion_y 0.0 _crystal_property_inversion_z 0.125 _crystal_property_inversion_ent i _crystal_twin_normality normal _crystal_twin_obliquity 0.0 _crystal_twin_translation_index 1 _crystal_twin_rotation_index 2 loop_ _refine_twin_implementation_software _refine_twin_implementation_command SHELXL97 'TWIN' SHELXL97 'BASF 0.5' SHELXL97 'MOVE 1 .5 .25 -1' loop_ _refine_twin_implementation_software _symmetry_twin_law_id _refine_twin_lawsandfraction SHELXL97 TO1 '1 v(TO1)= 1.0 - BASF1' SHELXL97 TO2 '1- v(TO2)= BASF1' loop_ _refine_twin_implementation_software _refine_twin_Flack SHELXL97 'Flack = BASF1' #------------------------------------------------------------------------- data_SG123 loop_ _symmetry_space_group_name_H-M 'P 4/m m m' 'P 4/m c c' 'P 4/n b m' 'P 4/n n c' 'P 4/m b m' 'P 4/m n c' 'P 4/n m m' 'P 4/m c c' 'P 4/n c c' 'P 42/m m c' 'P 42/m c m' 'P 42/n b c' 'P 42/n n m' 'P 42/m b c' 'P 42/m n m' 'P 42/n m c' 'P 42/n c m' 'I 4/m m m' 'I 4/m c m' 'I 41/a m d' 'I 41/a c d' loop_ _symmetry_twin_law_id _symmetry_twin_law TO1 '1 2[100] 2[010] 2[001] 2[i10] 4 4(3) 2[110] 1- m[100] m[010] m[001] m[i10] 4- 4-(3) m[110]' _crystal_property_chirality achiral _crystal_property_polarity non-polar _crystal_property_inversion centrosymmetric _crystal_twin_normality normal _crystal_twin_obliquity 0.0 _crystal_twin_translation_index 1 _crystal_twin_rotation_index 1 #------------------------------------------------------------------------- data_SG143 loop_ _symmetry_space_group_name_H-M 'P 3' loop_ _symmetry_twin_law_id _symmetry_twin_law TO1 '1 3 3(2)' TO2 '6 2[001] 6(5)' TO3 '2[100] 2[010] 2[110]' TO4 '2[210] 2[i10] 2[120]' TO5 '1- 3- 3-(5)' TO6 '6- m[001] 6-(5)' TO7 'm[100] m[010] m[110]' TO8 'm[210] m[i10] m[120]' _crystal_property_chirality chiral _crystal_property_polarity polar _crystal_property_inversion non-centrosymmetric _crystal_property_chirality_value 'v(chiral) = v(TO5) +v(TO6) +v(TO7) +v(TO8)' _crystal_property_polarity_value 'v(polar) = v(TO5) + v(TO6) +v(TO3) +v(TO4)' _crystal_property_inversion_x 0.0 _crystal_property_inversion_y 0.0 _crystal_property_inversion_z 0.0 _crystal_property_inversion_ent i _crystal_twin_normality normal _crystal_twin_obliquity 0.0 _crystal_twin_translation_index 1 _crystal_twin_rotation_index 8 loop_ _refine_twin_implementation_software _refine_twin_implementation_command SHELXL97 'BASF .125 .125 .125 .125 .125 .125 .125' SHELXL97 'HKLF 5' SHELXL97 'Template of NAME.hkl file - format 3I4, 2F8.2, I4' SHELXL97 'hhhhkkkkllllBASF SHELXL97 'All reflections:' SHELXL97 ' k h l -8' SHELXL97 ' -k -h l -7' SHELXL97 ' h k -l -6' SHELXL97 ' -h -k -l -5' SHELXL97 ' -k -h -l -4' SHELXL97 ' k h -l -3' SHELXL97 ' -h -k l -2' SHELXL97 ' h k l F2OBS UF2OBS 1' SHELXL97 ' 0 0 0' SHELXL97 'MOVE 1 1 1 -1' loop_ _refine_twin_implementation_software _symmetry_twin_law_id _refine_twin_lawsandfraction SHELXL97 TO1 '1 v(TO1)= 1.0 - SUM(BASFs)' SHELXL97 TO2 '2[001] v(TO2)= BASF1' SHELXL97 TO3 '2[110] v(TO3)= BASF2' SHELXL97 TO4 '2[i10] v(TO4)= BASF3' SHELXL97 TO5 '1- v(TO5)= BASF4' SHELXL97 TO6 'm[001] v(TO6)= BASF5' SHELXL97 TO7 'm[110] v(TO7)= BASF6' SHELXL97 TO8 'm[i10] v(TO8)= BASF7' loop_ _refine_twin_implementation_software _refine_twin_Flack SHELXL97 'Flack = BASF4 + BASF5 + BASF6 + BASF7' #------------------------------------------------------------------------- data_SG144 loop_ _symmetry_space_group_name_H-M 'P 31' 'P 32' loop_ _symmetry_twin_law_id _symmetry_twin_law TO1 '1 3 3(2)' TO2 '6 2[001] 6(5)' TO3 '2[100] 2[010] 2[110]' TO4 '2[210] 2[i10] 2[120]' TO5 '1- 3- 3-(5)' TO6 '6- m[001] 6-(5)' TO7 'm[100] m[010] m[110]' TO8 'm[210] m[i10] m[120]' _crystal_property_chirality chiral _crystal_property_polarity polar _crystal_property_inversion non-centrosymmetric _crystal_property_chirality_value 'v(chiral) = v(TO5) + v(TO6) + v(TO7) + v(TO8)' _crystal_property_polarity_value 'v(polar) = v(TO5) + v(TO6) + v(TO3) +v(TO4)' _crystal_property_inversion_x 0.0 _crystal_property_inversion_y 0.0 _crystal_property_inversion_z 0.0 _crystal_property_inversion_ent e _crystal_twin_normality normal _crystal_twin_obliquity 0.0 _crystal_twin_translation_index 1 _crystal_twin_rotation_index 8 loop_ _refine_twin_implementation_software _refine_twin_implementation_command SHELXL97 'BASF .125 .125 .125 .125 .125 .125 .125' SHELXL97 'HKLF 5' SHELXL97 'Template of NAME.hkl file - format 3I4, 2F8.2, I4' SHELXL97 'hhhhkkkkllllBASF SHELXL97 'All reflections:' SHELXL97 ' k h l -8' SHELXL97 ' -k -h l -7' SHELXL97 ' h k -l -6' SHELXL97 ' -h -k -l -5' SHELXL97 ' -k -h -l -4' SHELXL97 ' k h -l -3' SHELXL97 ' -h -k l -2' SHELXL97 ' h k l F2OBS UF2OBS 1' SHELXL97 ' 0 0 0' SHELXL97 'MOVE 1 1 1 -1' SHELXL97 'SYMM - for MOVE also change the sign of ALL numbers on all SYMMs' loop_ _refine_twin_implementation_software _symmetry_twin_law_id _refine_twin_lawsandfraction SHELXL97 TO1 '1 v(TO1)= 1.0 - SUM(BASFs)' SHELXL97 TO2 '2[001] v(TO2)= BASF1' SHELXL97 TO3 '2[110] v(TO3)= BASF2' SHELXL97 TO4 '2[i10] v(TO4)= BASF3' SHELXL97 TO5 '1- v(TO5)= BASF4' SHELXL97 TO6 'm[001] v(TO6)= BASF5' SHELXL97 TO7 'm[110] v(TO7)= BASF6' SHELXL97 TO8 'm[i10] v(TO8)= BASF7' loop_ _refine_twin_implementation_software _refine_twin_Flack SHELXL97 'Flack = BASF4 + BASF5 + BASF6 + BASF7' #------------------------------------------------------------------------- data_SG146 loop_ _symmetry_space_group_name_H-M 'R 3' loop_ _symmetry_twin_law_id _symmetry_twin_law TO1 '1 3 3(2)' TO2 '6 2[001] 6(5)' TO3 '2[100] 2[010] 2[110]' TO4 '2[210] 2[i10] 2[120]' TO5 '1- 3- 3-(5)' TO6 '6- m[001] 6-(5)' TO7 'm[100] m[010] m[110]' TO8 'm[210] m[i10] m[120]' _crystal_property_chirality chiral _crystal_property_polarity polar _crystal_property_inversion non-centrosymmetric _crystal_property_chirality_value 'v(chiral) = v(TO5) +v(TO6) +v(TO7) +v(TO8)' _crystal_property_polarity_value 'v(polar) = v(TO5) + v(TO6) +v(TO3) +v(TO4)' _crystal_property_inversion_x 0.0 _crystal_property_inversion_y 0.0 _crystal_property_inversion_z 0.0 _crystal_property_inversion_ent i _crystal_twin_normality normal _crystal_twin_obliquity 0.0 _crystal_twin_translation_index 3 _crystal_twin_rotation_index 8 loop_ _refine_twin_implementation_software _refine_twin_implementation_command SHELXL97 'BASF .125 .125 .125 .125 .125 .125 .125' SHELXL97 'HKLF 5' SHELXL97 'Template of NAME.hkl file - format 3I4, 2F8.2, I4' SHELXL97 'hhhhkkkkllllBASF SHELXL97 'Reflections: -h+k+l = 3n AND h-k+l=3m' SHELXL97 ' k h l -8' SHELXL97 ' -k -h l -7' SHELXL97 ' h k -l -6' SHELXL97 ' -h -k -l -5' SHELXL97 ' -k -h -l -4' SHELXL97 ' k h -l -3' SHELXL97 ' -h -k l -2' SHELXL97 ' h k l F2OBS UF2OBS 1' SHELXL97 'Rflns: -h+k+l=3n AND h-k+l=3m'+(1 or 2)' SHELXL97 ' -k -h l -7' SHELXL97 ' -h -k -l -5' SHELXL97 ' k h -l -3' SHELXL97 ' h k l F2OBS UF2OBS 1' SHELXL97 'Rflns: -h+k+l=3n +(1 or 2) AND h-k+l=3m' SHELXL97 ' k h l -8' SHELXL97 ' h k -l -6' SHELXL97 ' -k -h -l -4' SHELXL97 ' -h -k l F2OBS UF2OBS 2' SHELXL97 ' 0 0 0' SHELXL97 'MOVE 1 1 1 -1' loop_ _refine_twin_implementation_software _symmetry_twin_law_id _refine_twin_lawsandfraction SHELXL97 TO1 '1 v(TO1)= 1.0 - SUM(BASFs)' SHELXL97 TO2 '2[001] v(TO2)= BASF1' SHELXL97 TO3 '2[110] v(TO3)= BASF2' SHELXL97 TO4 '2[i10] v(TO4)= BASF3' SHELXL97 TO5 '1- v(TO5)= BASF4' SHELXL97 TO6 'm[001] v(TO6)= BASF5' SHELXL97 TO7 'm[110] v(TO7)= BASF6' SHELXL97 TO8 'm[i10] v(TO8)= BASF7' loop_ _refine_twin_implementation_software _refine_twin_Flack SHELXL97 'Flack = BASF4 + BASF5 + BASF6 + BASF7' #------------------------------------------------------------------------- data_SG147 loop_ _symmetry_space_group_name_H-M 'P 3-' loop_ _symmetry_twin_law_id _symmetry_twin_law TO1 '1 3 3(2) 1- 3- 3-(5)' TO2 '6 2[001] 6(5) 6- m[001] 6-(5)' TO3 '2[100] 2[010] 2[110] m[100] m[010] m[110]' TO4 '2[210] 2[i10] 2[120] m[210] m[i10] m[120]' _crystal_property_chirality achiral _crystal_property_polarity non-polar _crystal_property_inversion centrosymmetric _crystal_twin_normality normal _crystal_twin_obliquity 0.0 _crystal_twin_translation_index 1 _crystal_twin_rotation_index 4 loop_ _refine_twin_implementation_software _refine_twin_implementation_command SHELXL97 'BASF 0.25 0.25 0.25' SHELXL97 'HKLF 5' SHELXL97 'Template of NAME.hkl file - format 3I4, 2F8.2, I4' SHELXL97 'hhhhkkkkllllBASF SHELXL97 'All reflections:' SHELXL97 ' -k -h -l -4' SHELXL97 ' k h -l -3' SHELXL97 ' -h -k l -2' SHELXL97 ' h k l F2OBS UF2OBS 1' SHELXL97 ' 0 0 0' loop_ _refine_twin_implementation_software _symmetry_twin_law_id _refine_twin_lawsandfraction SHELXL97 TO1 '1 v(TO1)= 1.0 - SUM(BASFs)' SHELXL97 TO2 '2[001] v(TO2)= BASF1' SHELXL97 TO3 '2[110] v(TO3)= BASF2' SHELXL97 TO4 '2[i10] v(TO4)= BASF3' #------------------------------------------------------------------------- data_SG148 loop_ _symmetry_space_group_name_H-M 'R 3- (hexag)' loop_ _symmetry_twin_law_id _symmetry_twin_law TO1 '1 3 3(2) 1- 3- 3-(5)' TO2 '6 2[001] 6(5) 6- m[001] 6-(5)' TO3 '2[100] 2[010] 2[110] m[100] m[010] m[110]' TO4 '2[210] 2[i10] 2[120] m[210] m[i10] m[120]' _crystal_property_chirality achiral _crystal_property_polarity non-polar _crystal_property_inversion centrosymmetric _crystal_twin_normality normal _crystal_twin_obliquity 0.0 _crystal_twin_translation_index 3 _crystal_twin_rotation_index 4 loop_ _refine_twin_implementation_software _refine_twin_implementation_command SHELXL97 'BASF 0.25 0.25 0.25' SHELXL97 'HKLF 5' SHELXL97 'Template of NAME.hkl file - format 3I4, 2F8.2, I4' SHELXL97 'hhhhkkkkllllBASF SHELXL97 'Reflections: -h+k+l = 3n AND h-k+l=3m' SHELXL97 ' -k -h -l -4' SHELXL97 ' k h -l -3' SHELXL97 ' -h -k l -2' SHELXL97 ' h k l F2OBS UF2OBS 1' SHELXL97 'Rflns: -h+k+l=3n AND h-k+l=3m'+(1 or 2)' SHELXL97 ' k h -l -3' SHELXL97 ' h k l F2OBS UF2OBS 1' SHELXL97 'Rflns: -h+k+l=3n+(1 or 2) AND h-k+l=3m' SHELXL97 ' -k -h -l -4' SHELXL97 ' -h -k l F2OBS UF2OBS 2' SHELXL97 ' 0 0 0' loop_ _refine_twin_implementation_software _symmetry_twin_law_id _refine_twin_lawsandfraction SHELXL97 TO1 '1 v(TO1)= 1.0 - SUM(BASFs)' SHELXL97 TO2 '2[001] v(TO2)= BASF1' SHELXL97 TO3 '2[110] v(TO3)= BASF2' SHELXL97 TO4 '2[i10] v(TO4)= BASF3' #------------------------------------------------------------------------- data_SG149 loop_ _symmetry_space_group_name_H-M 'P 3 1 2' loop_ _symmetry_twin_law_id _symmetry_twin_law TO1 '1 3 3(2) 2[210] 2[120] 2[i10]' TO2 '6 2[001] 6(5) 2[110] 2[010] 2[100]' TO3 '1- 3- 3-(5) m[210] m[120] m[i10]' TO4 '6- m[001] 6-(5) m[110] m[010] m[100]' _crystal_property_chirality chiral _crystal_property_polarity non-polar _crystal_property_inversion non-centrosymmetric _crystal_property_chirality_value 'v(chiral) = v(TO3) + v(TO4)' _crystal_property_inversion_x 0.0 _crystal_property_inversion_y 0.0 _crystal_property_inversion_z 0.0 _crystal_property_inversion_ent i _crystal_twin_normality normal _crystal_twin_obliquity 0.0 _crystal_twin_translation_index 1 _crystal_twin_rotation_index 4 loop_ _refine_twin_implementation_software _refine_twin_implementation_command SHELXL97 'TWIN -1 0 0 0 -1 0 0 0 1 -4' SHELXL97 'BASF 0.25 0.25 0.25' SHELXL97 'MOVE 1 1 1 -1' loop_ _refine_twin_implementation_software _symmetry_twin_law_id _refine_twin_lawsandfraction SHELXL97 TO1 '1 v(TO1)= 1.0 - SUM(BASFs)' SHELXL97 TO2 '2[001] v(TO2)= BASF1' SHELXL97 TO3 '1- v(TO3)= BASF2' SHELXL97 TO4 'm[001] v(TO4)= BASF3' loop_ _refine_twin_implementation_software _refine_twin_Flack SHELXL97 'Flack = BASF2 + BASF3' #------------------------------------------------------------------------- data_SG150 loop_ _symmetry_space_group_name_H-M 'P 3 2 1' loop_ _symmetry_twin_law_id _symmetry_twin_law TO1 '1 3 3(2) 2[100] 2[110] 2[010]' TO2 '6 2[001] 6(5) 2[210] 2[120] 2[i10]' TO3 '1- 3- 3-(5) m[100] m[110] m[010]' TO4 '6- m[001] 6-(5) m[210] m[120] m[i10]' _crystal_property_chirality chiral _crystal_property_polarity non-polar _crystal_property_inversion non-centrosymmetric _crystal_property_chirality_value 'v(chiral) = v(TO3) + v(TO4)' _crystal_property_inversion_x 0.0 _crystal_property_inversion_y 0.0 _crystal_property_inversion_z 0.0 _crystal_property_inversion_ent i _crystal_twin_normality normal _crystal_twin_obliquity 0.0 _crystal_twin_translation_index 1 _crystal_twin_rotation_index 4 loop_ _refine_twin_implementation_software _refine_twin_implementation_command SHELXL97 'TWIN -1 0 0 0 -1 0 0 0 1 -4' SHELXL97 'BASF 0.25 0.25 0.25' SHELXL97 'MOVE 1 1 1 -1' loop_ _refine_twin_implementation_software _symmetry_twin_law_id _refine_twin_lawsandfraction SHELXL97 TO1 '1 v(TO1)= 1.0 - SUM(BASFs)' SHELXL97 TO2 '2[001] v(TO2)= BASF1' SHELXL97 TO3 '1- v(TO3)= BASF2' SHELXL97 TO4 'm[001] v(TO4)= BASF3' loop_ _refine_twin_implementation_software _refine_twin_Flack SHELXL97 'Flack = BASF2 + BASF3' #------------------------------------------------------------------------- data_SG151 loop_ _symmetry_space_group_name_H-M 'P 31 1 2' 'P 32 1 2' loop_ _symmetry_twin_law_id _symmetry_twin_law TO1 '1 3 3(2) 2[210] 2[120] 2[i10]' TO2 '6 2[001] 6(5) 2[110] 2[010] 2[100]' TO3 '1- 3- 3-(5) m[210] m[120] m[i10]' TO4 '6- m[001] 6-(5) m[110] m[010] m[100]' _crystal_property_chirality chiral _crystal_property_polarity non-polar _crystal_property_inversion non-centrosymmetric _crystal_property_chirality_value 'v(chiral) = v(TO3) + v(TO4)' _crystal_property_inversion_x 0.0 _crystal_property_inversion_y 0.0 _crystal_property_inversion_z 0.0 _crystal_property_inversion_ent e _crystal_twin_normality normal _crystal_twin_obliquity 0.0 _crystal_twin_translation_index 1 _crystal_twin_rotation_index 4 loop_ _refine_twin_implementation_software _refine_twin_implementation_command SHELXL97 'TWIN -1 0 0 0 -1 0 0 0 1 -4' SHELXL97 'BASF 0.25 0.25 0.25' SHELXL97 'MOVE 1 1 1 -1' SHELXL97 'SYMM - for MOVE also change the sign of ALL numbers on all SYMMs' loop_ _refine_twin_implementation_software _symmetry_twin_law_id _refine_twin_lawsandfraction SHELXL97 TO1 '1 v(TO1)= 1.0 - SUM(BASFs)' SHELXL97 TO2 '2[001] v(TO2)= BASF1' SHELXL97 TO3 '1- v(TO3)= BASF2' SHELXL97 TO4 'm[001] v(TO4)= BASF3' loop_ _refine_twin_implementation_software _refine_twin_Flack SHELXL97 'Flack = BASF2 + BASF3' #------------------------------------------------------------------------- data_SG152 loop_ _symmetry_space_group_name_H-M 'P 31 2 1' 'P 32 2 1' loop_ _symmetry_twin_law_id _symmetry_twin_law TO1 '1 3 3(2) 2[100] 2[110] 2[010]' TO2 '6 2[001] 6(5) 2[210] 2[120] 2[i10]' TO3 '1- 3- 3-(5) m[100] m[110] m[010]' TO4 '6- m[001] 6-(5) m[210] m[120] m[i10]' _crystal_property_chirality chiral _crystal_property_polarity non-polar _crystal_property_inversion non-centrosymmetric _crystal_property_chirality_value 'v(chiral) = v(TO3) + v(TO4)' _crystal_property_inversion_x 0.0 _crystal_property_inversion_y 0.0 _crystal_property_inversion_z 0.0 _crystal_property_inversion_ent e _crystal_twin_normality normal _crystal_twin_obliquity 0.0 _crystal_twin_translation_index 1 _crystal_twin_rotation_index 4 loop_ _refine_twin_implementation_software _refine_twin_implementation_command SHELXL97 'TWIN -1 0 0 0 -1 0 0 0 1 -4' SHELXL97 'BASF 0.25 0.25 0.25' SHELXL97 'MOVE 1 1 1 -1' SHELXL97 'SYMM - for MOVE also change the sign of ALL numbers on all SYMMs' loop_ _refine_twin_implementation_software _symmetry_twin_law_id _refine_twin_lawsandfraction SHELXL97 TO1 '1 v(TO1)= 1.0 - SUM(BASFs)' SHELXL97 TO2 '2[001] v(TO2)= BASF1' SHELXL97 TO3 '1- v(TO3)= BASF2' SHELXL97 TO4 'm[001] v(TO4)= BASF3' loop_ _refine_twin_implementation_software _refine_twin_Flack SHELXL97 'Flack = BASF2 + BASF3' #------------------------------------------------------------------------- data_SG155 loop_ _symmetry_space_group_name_H-M 'R 3 2 (hexag)' loop_ _symmetry_twin_law_id _symmetry_twin_law TO1 '1 3 3(2) 2[100] 2[110] 2[010]' TO2 '6 2[001] 6(5) 2[210] 2[120] 2[i10]' TO3 '1- 3- 3-(5) m[100] m[110] m[010]' TO4 '6- m[001] 6-(5) m[210] m[120] m[i10]' _crystal_property_chirality chiral _crystal_property_polarity non-polar _crystal_property_inversion non-centrosymmetric _crystal_property_chirality_value 'v(chiral) = v(TO3) + v(TO4)' _crystal_property_inversion_x 0.0 _crystal_property_inversion_y 0.0 _crystal_property_inversion_z 0.0 _crystal_property_inversion_ent i _crystal_twin_normality normal _crystal_twin_obliquity 0.0 _crystal_twin_translation_index 3 _crystal_twin_rotation_index 4 loop_ _refine_twin_implementation_software _refine_twin_implementation_command SHELXL97 'BASF 0.25 0.25 0.25' SHELXL97 'HKLF 5' SHELXL97 'Template of NAME.hkl file - format 3I4, 2F8.2, I4' SHELXL97 'hhhhkkkkllllBASF SHELXL97 'Reflections: -h+k+l = 3n AND h-k+l=3m' SHELXL97 ' h k -l -4' SHELXL97 ' -h -k -l -3' SHELXL97 ' -h -k l -2' SHELXL97 ' h k l F2OBS UF2OBS 1' SHELXL97 'Rflns: -h+k+l=3n AND h-k+l=3m'+(1 or 2)' SHELXL97 ' -h -k -l -3' SHELXL97 ' h k l F2OBS UF2OBS 1' SHELXL97 'Rflns: -h+k+l=3n+(1 or 2) AND h-k+l=3m' SHELXL97 ' h k -l -4' SHELXL97 ' -h -k l F2OBS UF2OBS 2' SHELXL97 ' 0 0 0' SHELXL97 'MOVE 1 1 1 -1' loop_ _refine_twin_implementation_software _symmetry_twin_law_id _refine_twin_lawsandfraction SHELXL97 TO1 '1 v(TO1)= 1.0 - SUM(BASFs)' SHELXL97 TO2 '2[001] v(TO2)= BASF1' SHELXL97 TO3 '1- v(TO3)= BASF2' SHELXL97 TO4 'm[001] v(TO4)= BASF3' loop_ _refine_twin_implementation_software _refine_twin_Flack SHELXL97 'Flack = BASF2 + BASF3' #------------------------------------------------------------------------- data_SG156 loop_ _symmetry_space_group_name_H-M 'P 3 m 1' 'P 3 c 1' loop_ _symmetry_twin_law_id _symmetry_twin_law TO1 '1 3 3(2) m[100] m[110] m[010]' TO2 '6 2[001] 6(5) m[210] m[120] m[i10]' TO3 '2[100] 2[010] 2[110] 1- 3-(5) 3-' TO4 '2[210] 2[i10] 2[120] 6- 6-(5) m[001]' _crystal_property_chirality achiral _crystal_property_polarity polar _crystal_property_inversion non-centrosymmetric _crystal_property_polarity _value 'v(polar) = v(TO3) + v(TO4)' _crystal_property_inversion_x 0.0 _crystal_property_inversion_y 0.0 _crystal_property_inversion_z 0.0 _crystal_property_inversion_ent i _crystal_twin_normality normal _crystal_twin_obliquity 0.0 _crystal_twin_translation_index 1 _crystal_twin_rotation_index 4 loop_ _refine_twin_implementation_software _refine_twin_implementation_command SHELXL97 'TWIN -1 0 0 0 -1 0 0 0 1 -4' SHELXL97 'BASF 0.25 0.25 0.25' SHELXL97 'MOVE 1 1 1 -1' loop_ _refine_twin_implementation_software _symmetry_twin_law_id _refine_twin_lawsandfraction SHELXL97 TO1 '1 v(TO1)= 1.0 - SUM(BASFs)' SHELXL97 TO2 '2[001] v(TO2)= BASF1' SHELXL97 TO3 '1- v(TO3)= BASF2' SHELXL97 TO4 'm[001] v(TO4)= BASF3' #------------------------------------------------------------------------- data_SG157 loop_ _symmetry_space_group_name_H-M 'P 3 1 m' 'P 3 1 c' loop_ _symmetry_twin_law_id _symmetry_twin_law TO1 '1 3 3(2) m[210] m[120] m[i10]' TO2 '6 2[001] 6(5) m[110] m[010] m[100]' TO3 '2[100] 2[010] 2[110] 6-(5) m[001] 6-' TO4 '2[210] 2[i10] 2[120] 1- 3-(5) 3-' _crystal_property_chirality achiral _crystal_property_polarity polar _crystal_property_inversion non-centrosymmetric _crystal_property_polarity _value 'v(polar) = v(TO4) + v(TO3)' _crystal_property_inversion_x 0.0 _crystal_property_inversion_y 0.0 _crystal_property_inversion_z 0.0 _crystal_property_inversion_ent i _crystal_twin_normality normal _crystal_twin_obliquity 0.0 _crystal_twin_translation_index 1 _crystal_twin_rotation_index 4 loop_ _refine_twin_implementation_software _refine_twin_implementation_command SHELXL97 'TWIN -1 0 0 0 -1 0 0 0 1 -4' SHELXL97 'BASF 0.25 0.25 0.25' SHELXL97 'MOVE 1 1 1 -1' loop_ _refine_twin_implementation_software _symmetry_twin_law_id _refine_twin_lawsandfraction SHELXL97 TO1 '1 v(TO1)= 1.0 - SUM(BASFs)' SHELXL97 TO2 '2[001] v(TO2)= BASF1' SHELXL97 TO4 '1- v(TO4)= BASF2' SHELXL97 TO3 'm[001] v(TO3)= BASF3' #------------------------------------------------------------------------- data_SG160 loop_ _symmetry_space_group_name_H-M 'R 3 m (hexag)' 'R 3 c (hexag)' loop_ _symmetry_twin_law_id _symmetry_twin_law TO1 '1 3 3(2) m[100] m[110] m[010]' TO2 '6 2[001] 6(5) m[210] m[120] m[i10]' TO3 '2[100] 2[010] 2[110] 1- 3-(5) 3-' TO4 '2[210] 2[i10] 2[120] 6- 6-(5) m[001]' _crystal_property_chirality achiral _crystal_property_polarity polar _crystal_property_inversion non-centrosymmetric _crystal_property_polarity _value 'v(polar) = v(TO3) + v(TO4)' _crystal_property_inversion_x 0.0 _crystal_property_inversion_y 0.0 _crystal_property_inversion_z 0.0 _crystal_property_inversion_ent i _crystal_twin_normality normal _crystal_twin_obliquity 0.0 _crystal_twin_translation_index 3 _crystal_twin_rotation_index 4 loop_ _refine_twin_implementation_software _refine_twin_implementation_command SHELXL97 'BASF 0.25 0.25 0.25' SHELXL97 'HKLF 5' SHELXL97 'Template of NAME.hkl file - format 3I4, 2F8.2, I4' SHELXL97 'hhhhkkkkllllBASF SHELXL97 'Reflections: -h+k+l = 3n AND h-k+l=3m' SHELXL97 ' h k -l -4' SHELXL97 ' -h -k -l -3' SHELXL97 ' -h -k l -2' SHELXL97 ' h k l F2OBS UF2OBS 1' SHELXL97 'Rflns: -h+k+l=3n AND h-k+l=3m'+(1 or 2)' SHELXL97 ' -h -k -l -3' SHELXL97 ' h k l F2OBS UF2OBS 1' SHELXL97 'Rflns: -h+k+l=3n+(1 or 2) AND h-k+l=3m' SHELXL97 ' h k -l -4' SHELXL97 ' -h -k l F2OBS UF2OBS 2' SHELXL97 ' 0 0 0' SHELXL97 'MOVE 1 1 1 -1' loop_ _refine_twin_implementation_software _symmetry_twin_law_id _refine_twin_lawsandfraction SHELXL97 TO1 '1 v(TO1)= 1.0 - SUM(BASFs)' SHELXL97 TO2 '2[001] v(TO2)= BASF1' SHELXL97 TO3 '1- v(TO3)= BASF2' SHELXL97 TO4 'm[001] v(TO4)= BASF3' #------------------------------------------------------------------------- data_SG162 loop_ _symmetry_space_group_name_H-M 'P 3- 1 m' 'P 3- 1 c' loop_ _symmetry_twin_law_id _symmetry_twin_law TO1 '1 3 3(2) 2[210] 2[120] 2[i10] 1- 3- 3-(5) m[210] m[120] m[i10]' TO2 '6 2[001] 6(5) 2[110] 2[010] 2[100] 6- m[001] 6-(5) m[110] m[010] m[100]' _crystal_property_chirality achiral _crystal_property_polarity non-polar _crystal_property_inversion centrosymmetric _crystal_twin_normality normal _crystal_twin_obliquity 0.0 _crystal_twin_translation_index 1 _crystal_twin_rotation_index 2 loop_ _refine_twin_implementation_software _refine_twin_implementation_command SHELXL97 'TWIN -1 0 0 0 -1 0 0 0 1 2' SHELXL97 'BASF 0.5' loop_ _refine_twin_implementation_software _symmetry_twin_law_id _refine_twin_lawsandfraction SHELXL97 TO1 '1 v(TO1)= 1.0 - BASF1' SHELXL97 TO2 '2[001] v(TO2)= BASF1' #------------------------------------------------------------------------- data_SG164 loop_ _symmetry_space_group_name_H-M 'P 3- m 1' 'P 3- c 1' loop_ _symmetry_twin_law_id _symmetry_twin_law TO1 '1 3 3(2) 2[100] 2[110] 2[010] 1- 3- 3-(5) m[100] m[110] m[010]' TO2 '6 2[001] 6(5) 2[210] 2[120] 2[i10] 6- m[001] 6-(5) m[210] m[120] m[i10]' _crystal_property_chirality achiral _crystal_property_polarity non-polar _crystal_property_inversion centrosymmetric _crystal_twin_normality normal _crystal_twin_obliquity 0.0 _crystal_twin_translation_index 1 _crystal_twin_rotation_index 2 loop_ _refine_twin_implementation_software _refine_twin_implementation_command SHELXL97 'TWIN -1 0 0 0 -1 0 0 0 1 2' SHELXL97 'BASF 0.5' loop_ _refine_twin_implementation_software _symmetry_twin_law_id _refine_twin_lawsandfraction SHELXL97 TO1 '1 v(TO1)= 1.0 - BASF1' SHELXL97 TO2 '2[001] v(TO2)= BASF1' #------------------------------------------------------------------------- data_SG166 loop_ _symmetry_space_group_name_H-M 'R 3- m (hexag)' 'R 3- c (hexag)' loop_ _symmetry_twin_law_id _symmetry_twin_law TO1 '1 3 3(2) 2[100] 2[110] 2[010] 1- 3- 3-(5) m[100] m[110] m[010]' TO2 '6 2[001] 6(5) 2[210] 2[120] 2[i10] 6- m[001] 6-(5) m[210] m[120] m[i10]' _crystal_property_chirality achiral _crystal_property_polarity non-polar _crystal_property_inversion centrosymmetric _crystal_twin_normality normal _crystal_twin_obliquity 0.0 _crystal_twin_translation_index 3 _crystal_twin_rotation_index 2 loop_ _refine_twin_implementation_software _refine_twin_implementation_command SHELXL97 'BASF 0.5' SHELXL97 'HKLF 5' SHELXL97 'Template of NAME.hkl file - format 3I4, 2F8.2, I4' SHELXL97 'hhhhkkkkllllBASF SHELXL97 'Reflections: -h+k+l = 3n AND h-k+l=3m' SHELXL97 ' -h -k l -2' SHELXL97 ' h k l F2OBS UF2OBS 1' SHELXL97 'Rflns: -h+k+l=3n AND h-k+l=3m'+(1 or 2)' SHELXL97 ' h k l F2OBS UF2OBS 1' SHELXL97 'Rflns: -h+k+l=3n+(1 or 2) AND h-k+l=3m' SHELXL97 ' -h -k l F2OBS UF2OBS 2' SHELXL97 ' 0 0 0' loop_ _refine_twin_implementation_software _symmetry_twin_law_id _refine_twin_lawsandfraction SHELXL97 TO1 '1 v(TO1)= 1.0 - BASF1' SHELXL97 TO2 '2[001] v(TO2)= BASF1' #------------------------------------------------------------------------- data_SG168 loop_ _symmetry_space_group_name_H-M 'P 6' 'P 63' loop_ _symmetry_twin_law_id _symmetry_twin_law TO1 '1 6 3 2[001] 3(2) 6(5)' TO2 '2[100] 2[110] 2[010] 2[120] 2[i10] 2[210]' TO3 '1- 6- 3- m[001] 3-(5) 6-(5)' TO4 'm[100] m[110] m[010] m[120] m[i10] m[210]' _crystal_property_chirality chiral _crystal_property_polarity polar _crystal_property_inversion non-centrosymmetric _crystal_property_chirality_value 'v(chiral) = v(TO3) + v(TO4)' _crystal_property_polarity _value 'v(polar) = v(TO3) + v(TO2)' _crystal_property_inversion_x 0.0 _crystal_property_inversion_y 0.0 _crystal_property_inversion_z 0.0 _crystal_property_inversion_ent i _crystal_twin_normality normal _crystal_twin_obliquity 0.0 _crystal_twin_translation_index 1 _crystal_twin_rotation_index 4 loop_ _refine_twin_implementation_software _refine_twin_implementation_command SHELXL97 'TWIN 0 1 0 1 0 0 0 0 -1 -4' SHELXL97 'BASF 0.25 0.25 0.25' SHELXL97 'MOVE 1 1 1 -1' loop_ _refine_twin_implementation_software _symmetry_twin_law_id _refine_twin_lawsandfraction SHELXL97 TO1 '1 v(TO1)= 1.0 - SUM(BASFs)' SHELXL97 TO2 '2[110] v(TO2)= BASF1' SHELXL97 TO3 '1- v(TO3)= BASF2' SHELXL97 TO4 'm[110] v(TO4)= BASF3' loop_ _refine_twin_implementation_software _refine_twin_Flack SHELXL97 'Flack = BASF2 + BASF3' #------------------------------------------------------------------------- data_SG169 loop_ _symmetry_space_group_name_H-M 'P 61' 'P 65' loop_ _symmetry_twin_law_id _symmetry_twin_law TO1 '1 6 3 2[001] 3(2) 6(5)' TO2 '2[100] 2[110] 2[010] 2[120] 2[i10] 2[210]' TO3 '1- 6- 3- m[001] 3-(5) 6-(5)' TO4 'm[100] m[110] m[010] m[120] m[i10] m[210]' _crystal_property_chirality chiral _crystal_property_polarity polar _crystal_property_inversion non-centrosymmetric _crystal_property_chirality_value 'v(chiral) = v(TO3) + v(TO4)' _crystal_property_polarity _value 'v(polar) = v(TO3) + v(TO2)' _crystal_property_inversion_x 0.0 _crystal_property_inversion_y 0.0 _crystal_property_inversion_z 0.0 _crystal_property_inversion_ent e _crystal_twin_normality normal _crystal_twin_obliquity 0.0 _crystal_twin_translation_index 1 _crystal_twin_rotation_index 4 loop_ _refine_twin_implementation_software _refine_twin_implementation_command SHELXL97 'TWIN 0 1 0 1 0 0 0 0 -1 -4' SHELXL97 'BASF 0.25 0.25 0.25' SHELXL97 'MOVE 1 1 1 -1' SHELXL97 'SYMM - for MOVE also change the sign of ALL numbers on all SYMMs' loop_ _refine_twin_implementation_software _symmetry_twin_law_id _refine_twin_lawsandfraction SHELXL97 TO1 '1 v(TO1)= 1.0 - SUM(BASFs)' SHELXL97 TO2 '2[110] v(TO2)= BASF1' SHELXL97 TO3 '1- v(TO3)= BASF2' SHELXL97 TO4 'm[110] v(TO4)= BASF3' loop_ _refine_twin_implementation_software _refine_twin_Flack SHELXL97 'Flack = BASF2 + BASF3' #------------------------------------------------------------------------- data_SG171 loop_ _symmetry_space_group_name_H-M 'P 62' 'P 64' loop_ _symmetry_twin_law_id _symmetry_twin_law TO1 '1 6 3 2[001] 3(2) 6(5)' TO2 '2[100] 2[110] 2[010] 2[120] 2[i10] 2[210]' TO3 '1- 6- 3- m[001] 3-(5) 6-(5)' TO4 'm[100] m[110] m[010] m[120] m[i10] m[210]' _crystal_property_chirality chiral _crystal_property_polarity polar _crystal_property_inversion non-centrosymmetric _crystal_property_chirality_value 'v(chiral) = v(TO3) + v(TO4)' _crystal_property_polarity _value 'v(polar) = v(TO3) + v(TO2)' _crystal_property_inversion_x 0.0 _crystal_property_inversion_y 0.0 _crystal_property_inversion_z 0.0 _crystal_property_inversion_ent e _crystal_twin_normality normal _crystal_twin_obliquity 0.0 _crystal_twin_translation_index 1 _crystal_twin_rotation_index 4 loop_ _refine_twin_implementation_software _refine_twin_implementation_command SHELXL97 'TWIN 0 1 0 1 0 0 0 0 -1 -4' SHELXL97 'BASF 0.25 0.25 0.25' SHELXL97 'MOVE 1 1 1 -1' SHELXL97 'SYMM - for MOVE also change the sign of ALL numbers on all SYMMs' loop_ _refine_twin_implementation_software _symmetry_twin_law_id _refine_twin_lawsandfraction SHELXL97 TO1 '1 v(TO1)= 1.0 - SUM(BASFs)' SHELXL97 TO2 '2[110] v(TO2)= BASF1' SHELXL97 TO3 '1- v(TO3)= BASF2' SHELXL97 TO4 'm[110] v(TO4)= BASF3' loop_ _refine_twin_implementation_software _refine_twin_Flack SHELXL97 'Flack = BASF2 + BASF3' #------------------------------------------------------------------------- data_SG174 loop_ _symmetry_space_group_name_H-M 'P 6-' loop_ _symmetry_twin_law_id _symmetry_twin_law TO1 '1 3 3(2) 6- m[001] 6-(5)' TO2 '6 2[001] 6(5) 3- 3-(5) 1-' TO3 '2[100] 2[010] 2[110] m[i10] m[120] m[210]' TO4 '2[210] 2[i10] 2[120] m[100] m[010] m[110]' _crystal_property_chirality achiral _crystal_property_polarity non-polar _crystal_property_inversion non-centrosymmetric _crystal_property_inversion_x 0.0 _crystal_property_inversion_y 0.0 _crystal_property_inversion_z 0.0 _crystal_property_inversion_ent i _crystal_twin_normality normal _crystal_twin_obliquity 0.0 _crystal_twin_translation_index 1 _crystal_twin_rotation_index 4 loop_ _refine_twin_implementation_software _refine_twin_implementation_command SHELXL97 'TWIN 0 1 0 1 0 0 0 0 -1 -4' SHELXL97 'BASF 0.25 0.25 0.25' SHELXL97 'MOVE 1 1 1 -1' loop_ _refine_twin_implementation_software _symmetry_twin_law_id _refine_twin_lawsandfraction SHELXL97 TO1 '1 v(TO1)= 1.0 - SUM(BASFs)' SHELXL97 TO3 '2[110] v(TO3)= BASF1' SHELXL97 TO2 '1- v(TO2)= BASF2' SHELXL97 TO4 'm[110] v(TO4)= BASF3' #------------------------------------------------------------------------- data_SG175 loop_ _symmetry_space_group_name_H-M 'P 6/m' 'P 63/m' loop_ _symmetry_twin_law_id _symmetry_twin_law TO1 '1 6 3 2[001] 3(2) 6(5) 1- 6- 3- m[001] 3-(5) 6-(5)' TO2 '2[100] 2[110] 2[010] 2[120] 2[i10] 2[210] m[100] m[110] m[010] m[120] m[i10] m[210]' _crystal_property_chirality achiral _crystal_property_polarity non-polar _crystal_property_inversion centrosymmetric _crystal_twin_normality normal _crystal_twin_obliquity 0.0 _crystal_twin_translation_index 1 _crystal_twin_rotation_index 2 loop_ _refine_twin_implementation_software _refine_twin_implementation_command SHELXL97 'TWIN 0 1 0 1 0 0 0 0 -1 2' SHELXL97 'BASF 0.5' loop_ _refine_twin_implementation_software _symmetry_twin_law_id _refine_twin_lawsandfraction SHELXL97 TO1 '1 v(TO1)= 1.0 - BASF1' SHELXL97 TO2 '2[110] v(TO2)= BASF1' #------------------------------------------------------------------------- data_SG177 loop_ _symmetry_space_group_name_H-M 'P 6 2 2' 'P 63 2 2' loop_ _symmetry_twin_law_id _symmetry_twin_law TO1 '1 6 3 2[001] 3(2) 6(5) 2[100] 2[210] 2[i10] 2[120] 2[010] 2[110]' TO2 '1- 6- 3- m[001] 3-(5) 6-(5) m[100] m[210] m[i10] m[120] m[010] m[110]' _crystal_property_chirality chiral _crystal_property_polarity non-polar _crystal_property_inversion non-centrosymmetric _crystal_property_chirality_value 'v(chiral) = v(TO2) = 1.0 - v(TO1)' _crystal_property_inversion_x 0.0 _crystal_property_inversion_y 0.0 _crystal_property_inversion_z 0.0 _crystal_property_inversion_ent i _crystal_twin_normality normal _crystal_twin_obliquity 0.0 _crystal_twin_translation_index 1 _crystal_twin_rotation_index 2 loop_ _refine_twin_implementation_software _refine_twin_implementation_command SHELXL97 'TWIN' SHELXL97 'BASF 0.5' SHELXL97 'MOVE 1 1 1 -1' loop_ _refine_twin_implementation_software _symmetry_twin_law_id _refine_twin_lawsandfraction SHELXL97 TO1 '1 v(TO1)= 1.0 - BASF1' SHELXL97 TO2 '1- v(TO2)= BASF1' loop_ _refine_twin_implementation_software _refine_twin_Flack SHELXL97 'Flack = BASF1' #------------------------------------------------------------------------- data_SG178 loop_ _symmetry_space_group_name_H-M 'P 61 2 2' 'P 65 2 2' loop_ _symmetry_twin_law_id _symmetry_twin_law TO1 '1 6 3 2[001] 3(2) 6(5) 2[100] 2[210] 2[i10] 2[120] 2[010] 2[110]' TO2 '1- 6- 3- m[001] 3-(5) 6-(5) m[100] m[210] m[i10] m[120] m[010] m[110]' _crystal_property_chirality chiral _crystal_property_polarity non-polar _crystal_property_inversion non-centrosymmetric _crystal_property_chirality_value 'v(chiral) = v(TO2) = 1.0 - v(TO1)' _crystal_property_inversion_x 0.0 _crystal_property_inversion_y 0.0 _crystal_property_inversion_z 0.0 _crystal_property_inversion_ent e _crystal_twin_normality normal _crystal_twin_obliquity 0.0 _crystal_twin_translation_index 1 _crystal_twin_rotation_index 2 loop_ _refine_twin_implementation_software _refine_twin_implementation_command SHELXL97 'TWIN' SHELXL97 'BASF 0.5' SHELXL97 'MOVE 1 1 1 -1' SHELXL97 'SYMM - for MOVE also change the sign of ALL numbers on all SYMMs' loop_ _refine_twin_implementation_software _symmetry_twin_law_id _refine_twin_lawsandfraction SHELXL97 TO1 '1 v(TO1)= 1.0 - BASF1' SHELXL97 TO2 '1- v(TO2)= BASF1' loop_ _refine_twin_implementation_software _refine_twin_Flack SHELXL97 'Flack = BASF1' #------------------------------------------------------------------------- data_SG180 loop_ _symmetry_space_group_name_H-M 'P 62 2 2' 'P 64 2 2' loop_ _symmetry_twin_law_id _symmetry_twin_law TO1 '1 6 3 2[001] 3(2) 6(5) 2[100] 2[210] 2[i10] 2[120] 2[010] 2[110]' TO2 '1- 6- 3- m[001] 3-(5) 6-(5) m[100] m[210] m[i10] m[120] m[010] m[110]' _crystal_property_chirality chiral _crystal_property_polarity non-polar _crystal_property_inversion non-centrosymmetric _crystal_property_chirality_value 'v(chiral) = v(TO2) = 1.0 - v(TO1)' _crystal_property_inversion_x 0.0 _crystal_property_inversion_y 0.0 _crystal_property_inversion_z 0.0 _crystal_property_inversion_ent e _crystal_twin_normality normal _crystal_twin_obliquity 0.0 _crystal_twin_translation_index 1 _crystal_twin_rotation_index 2 loop_ _refine_twin_implementation_software _refine_twin_implementation_command SHELXL97 'TWIN' SHELXL97 'BASF 0.5' SHELXL97 'MOVE 1 1 1 -1' SHELXL97 'SYMM - for MOVE also change the sign of ALL numbers on all SYMMs' loop_ _refine_twin_implementation_software _symmetry_twin_law_id _refine_twin_lawsandfraction SHELXL97 TO1 '1 v(TO1)= 1.0 - BASF1' SHELXL97 TO2 '1- v(TO2)= BASF1' loop_ _refine_twin_implementation_software _refine_twin_Flack SHELXL97 'Flack = BASF1' #------------------------------------------------------------------------- data_SG183 loop_ _symmetry_space_group_name_H-M 'P 6 m m' 'P 6 c c' 'P 63 c m' 'P 63 m c' loop_ _symmetry_twin_law_id _symmetry_twin_law TO1 '1 6 3 2[001] 3(2) 6(5) m[100] m[210] m[i10] m[120] m[010] m[110]' TO2 '2[100] 2[110] 2[010] 2[120] 2[i10] 2[210] 1- 6- 3-(5) m[001] 3- 6-' _crystal_property_chirality achiral _crystal_property_polarity polar _crystal_property_inversion non-centrosymmetric _crystal_property_polarity _value 'v(polar) = v(TO2) = 1.0 - v(TO1)' _crystal_property_inversion_x 0.0 _crystal_property_inversion_y 0.0 _crystal_property_inversion_z 0.0 _crystal_property_inversion_ent i _crystal_twin_normality normal _crystal_twin_obliquity 0.0 _crystal_twin_translation_index 1 _crystal_twin_rotation_index 2 loop_ _refine_twin_implementation_software _refine_twin_implementation_command SHELXL97 'TWIN' SHELXL97 'BASF 0.5' SHELXL97 'MOVE 1 1 1 -1' loop_ _refine_twin_implementation_software _symmetry_twin_law_id _refine_twin_lawsandfraction SHELXL97 TO1 '1 v(TO1)= 1.0 - BASF1' SHELXL97 TO2 '1- v(TO2)= BASF1' loop_ _refine_twin_implementation_software _refine_twin_Flack SHELXL97 'Flack = BASF1' #------------------------------------------------------------------------- data_SG187 loop_ _symmetry_space_group_name_H-M 'P 6- m 2' 'P 6- c 2' loop_ _symmetry_twin_law_id _symmetry_twin_law TO1 '1 3 3(2) 2[210] 2[120] 2[i10] 6- m[001] 6-(5) m[100] m[110] m[010]' TO2 '6 2[001] 6(5) 2[110] 2[010] 2[100] 3- 3-(5) 1- m[210] m[120] m[i10]' _crystal_property_chirality achiral _crystal_property_polarity non-polar _crystal_property_inversion non-centrosymmetric _crystal_property_inversion_x 0.0 _crystal_property_inversion_y 0.0 _crystal_property_inversion_z 0.0 _crystal_property_inversion_ent i _crystal_twin_normality normal _crystal_twin_obliquity 0.0 _crystal_twin_translation_index 1 _crystal_twin_rotation_index 2 loop_ _refine_twin_implementation_software _refine_twin_implementation_command SHELXL97 'TWIN' SHELXL97 'BASF 0.5' SHELXL97 'MOVE 1 1 1 -1' loop_ _refine_twin_implementation_software _symmetry_twin_law_id _refine_twin_lawsandfraction SHELXL97 TO1 '1 v(TO1)= 1.0 - BASF1' SHELXL97 TO2 '1- v(TO2)= BASF1' loop_ _refine_twin_implementation_software _refine_twin_Flack SHELXL97 'Flack = BASF1' #------------------------------------------------------------------------- data_SG189 loop_ _symmetry_space_group_name_H-M 'P 6- 2 m' 'P 6- 2 c' loop_ _symmetry_twin_law_id _symmetry_twin_law TO1 '1 3 3(2) 2[100] 2[110] 2[010] 6- m[001] 6-(5) m[210] m[120] m[i10]' TO2 '6 2[001] 6(5) 2[210] 2[120] 2[i10] 3- 3-(5) 1- m[110] m[010] m[100]' _crystal_property_chirality achiral _crystal_property_polarity non-polar _crystal_property_inversion non-centrosymmetric _crystal_property_inversion_x 0.0 _crystal_property_inversion_y 0.0 _crystal_property_inversion_z 0.0 _crystal_property_inversion_ent i _crystal_twin_normality normal _crystal_twin_obliquity 0.0 _crystal_twin_translation_index 1 _crystal_twin_rotation_index 2 loop_ _refine_twin_implementation_software _refine_twin_implementation_command SHELXL97 'TWIN' SHELXL97 'BASF 0.5' SHELXL97 'MOVE 1 1 1 -1' loop_ _refine_twin_implementation_software _symmetry_twin_law_id _refine_twin_lawsandfraction SHELXL97 TO1 '1 v(TO1)= 1.0 - BASF1' SHELXL97 TO2 '1- v(TO2)= BASF1' loop_ _refine_twin_implementation_software _refine_twin_Flack SHELXL97 'Flack = BASF1' #------------------------------------------------------------------------- data_SG191 loop_ _symmetry_space_group_name_H-M 'P 6/m m m' 'P 6/m c c' 'P 63/m c m' 'P 63/m m c' loop_ _symmetry_twin_law_id _symmetry_twin_law TO1 '1 6 3 2[001] 3(2) 6(5) 2[100] 2[210] 2[i10] 2[120] 2[010] 2[110] 1- 6- 3- m[001] 3-(5) 6-(5) m[100] m[210] m[i10] m[120] m[010] m[110]' _crystal_property_chirality achiral _crystal_property_polarity non-polar _crystal_property_inversion centrosymmetric _crystal_twin_normality normal _crystal_twin_obliquity 0.0 _crystal_twin_translation_index 1 _crystal_twin_rotation_index 1 #------------------------------------------------------------------------- data_SG195 loop_ _symmetry_space_group_name_H-M 'P 2 3' 'F 2 3' 'I 2 3' 'P 21 3' 'I 21 3' loop_ _symmetry_twin_law_id _symmetry_twin_law TO1 '1 2[100] 2[010] 2[001] 3(2)[111] 3[11i] 3[i11] 3[1i1] 3[111] 3(2)[1i1] 3(2)[11i] 3(2)[i11]' TO2 '2[i10] 4(3)[001] 4[001] 2[110] 2[i01] 2[101] 4(3)[010] 4[010] 2[0i1] 4[100] 2[011] 4(3)[100]' TO3 '1- m[100] m[010] m[001] 3-(5)[111] 3-[11i] 3-[i11] 3-[1i1] 3-[111] 3-(5)[1i1] 3-(5)[11i] 3-(5)[i11]' TO4 'm[i10] 4-(3)[001] 4-[001] m[110] m[i01] m[101] 4-(3)[010] 4-[010] m[0i1] 4-[100] m[011] 4-(3)[100]' _crystal_property_chirality chiral _crystal_property_polarity non-polar _crystal_property_inversion non-centrosymmetric _crystal_property_chirality_value 'v(chiral) = v(TO3) + v(TO4)' _crystal_property_inversion_x 0.0 _crystal_property_inversion_y 0.0 _crystal_property_inversion_z 0.0 _crystal_property_inversion_ent i _crystal_twin_normality normal _crystal_twin_obliquity 0.0 _crystal_twin_translation_index 1 _crystal_twin_rotation_index 4 loop_ _refine_twin_implementation_software _refine_twin_implementation_command SHELXL97 'TWIN 0 1 0 1 0 0 0 0 -1 -4' SHELXL97 'BASF 0.25 0.25 0.25' SHELXL97 'MOVE 1 1 1 -1' loop_ _refine_twin_implementation_software _symmetry_twin_law_id _refine_twin_lawsandfraction SHELXL97 TO1 '1 v(TO1)= 1.0 - SUM(BASFs)' SHELXL97 TO2 '2[110] v(TO2)= BASF1' SHELXL97 TO3 '1- v(TO3)= BASF2' SHELXL97 TO4 'm[110] v(TO4)= BASF3' loop_ _refine_twin_implementation_software _refine_twin_Flack SHELXL97 'Flack = BASF2 + BASF3' #------------------------------------------------------------------------- data_SG200 loop_ _symmetry_space_group_name_H-M 'P m 3-' 'P n 3-' 'F m 3-' 'F d 3-' 'I m 3-' 'P a 3-' 'I a 3-' loop_ _symmetry_twin_law_id _symmetry_twin_law TO1 '1 2[100] 2[010] 2[001] 3(2)[111] 3[11i] 3[i11] 3[1i1] 3[111] 3(2)[1i1] 3(2)[11i] 3(2)[i11] 1- m[100] m[010] m[001] 3-(5)[111] 3-[11i] 3-[i11] 3-[1i1] 3-[111] 3-(5)[1i1] 3-(5)[11i] 3-(5)[i11]' TO2 '2[i10] 4(3)[001] 4[001] 2[110] 2[i01] 2[101] 4(3)[010] 4[010] 2[0i1] 4[100] 2[011] 4(3)[100] m[i10] 4-(3)[001] 4-[001] m[110] m[i01] m[101] 4-(3)[010] 4-[010] m[0i1] 4-[100] m[011] 4-(3)[100]' _crystal_property_chirality achiral _crystal_property_polarity non-polar _crystal_property_inversion centrosymmetric _crystal_twin_normality normal _crystal_twin_obliquity 0.0 _crystal_twin_translation_index 1 _crystal_twin_rotation_index 2 loop_ _refine_twin_implementation_software _refine_twin_implementation_command SHELXL97 'TWIN 0 1 0 1 0 0 0 0 -1 2' SHELXL97 'BASF 0.5' loop_ _refine_twin_implementation_software _symmetry_twin_law_id _refine_twin_lawsandfraction SHELXL97 TO1 '1 v(TO1)= 1.0 - BASF1' SHELXL97 TO2 '2[110] v(TO2)= BASF1' #------------------------------------------------------------------------- data_SG207 loop_ _symmetry_space_group_name_H-M 'P 4 3 2' 'P 42 3 2' 'F 4 3 2' 'I 4 3 2' 'I 41 3 2' loop_ _symmetry_twin_law_id _symmetry_twin_law TO1 '1 2[100] 2[010] 2[001] 3(2)[111] 3[11i] 3[i11] 3[1i1] 3[111] 3(2)[1i1] 3(2)[11i] 3(2)[i11] 2[i10] 4(3)[001] 4[001] 2[110] 2[i01] 2[101] 4(3)[010] 4[010] 2[0i1] 4[100] 2[011] 4(3)[100]' TO2 '1- m[100] m[010] m[001] 3-(5)[111] 3-[11i] 3-[i11] 3-[1i1] 3-[111] 3-(5)[1i1] 3-(5)[11i] 3-(5)[i11] m[i10] 4-(3)[001] 4-[001] m[110] m[i01] m[101] 4-(3)[010] 4-[010] m[0i1] 4-[100] m[011] 4-(3)[100]' _crystal_property_chirality chiral _crystal_property_polarity non-polar _crystal_property_inversion non-centrosymmetric _crystal_property_chirality_value 'v(chiral) = v(TO2) = 1.0 - v(TO1)' _crystal_property_inversion_x 0.0 _crystal_property_inversion_y 0.0 _crystal_property_inversion_z 0.0 _crystal_property_inversion_ent i _crystal_twin_normality normal _crystal_twin_obliquity 0.0 _crystal_twin_translation_index 1 _crystal_twin_rotation_index 2 loop_ _refine_twin_implementation_software _refine_twin_implementation_command SHELXL97 'TWIN' SHELXL97 'BASF 0.5' SHELXL97 'MOVE 1 1 1 -1' loop_ _refine_twin_implementation_software _symmetry_twin_law_id _refine_twin_lawsandfraction SHELXL97 TO1 '1 v(TO1)= 1.0 - BASF1' SHELXL97 TO2 '1- v(TO2)= BASF1' loop_ _refine_twin_implementation_software _refine_twin_Flack SHELXL97 'Flack = BASF1' #------------------------------------------------------------------------- data_SG210 loop_ _symmetry_space_group_name_H-M 'F 41 3 2' loop_ _symmetry_twin_law_id _symmetry_twin_law TO1 '1 2[100] 2[010] 2[001] 3(2)[111] 3[11i] 3[i11] 3[1i1] 3[111] 3(2)[1i1] 3(2)[11i] 3(2)[i11] 2[i10] 4(3)[001] 4[001] 2[110] 2[i01] 2[101] 4(3)[010] 4[010] 2[0i1] 4[100] 2[011] 4(3)[100]' TO2 '1- m[100] m[010] m[001] 3-(5)[111] 3-[11i] 3-[i11] 3-[1i1] 3-[111] 3-(5)[1i1] 3-(5)[11i] 3-(5)[i11] m[i10] 4-(3)[001] 4-[001] m[110] m[i01] m[101] 4-(3)[010] 4-[010] m[0i1] 4-[100] m[011] 4-(3)[100]' _crystal_property_chirality chiral _crystal_property_polarity non-polar _crystal_property_inversion non-centrosymmetric _crystal_property_chirality_value 'v(chiral) = v(TO2) = 1.0 - v(TO1)' _crystal_property_inversion_x 0.125 _crystal_property_inversion_y 0.125 _crystal_property_inversion_z 0.125 _crystal_property_inversion_ent i _crystal_twin_normality normal _crystal_twin_obliquity 0.0 _crystal_twin_translation_index 1 _crystal_twin_rotation_index 2 loop_ _refine_twin_implementation_software _refine_twin_implementation_command SHELXL97 'TWIN' SHELXL97 'BASF 0.5' SHELXL97 'MOVE .25 .25 .25 -1' loop_ _refine_twin_implementation_software _symmetry_twin_law_id _refine_twin_lawsandfraction SHELXL97 TO1 '1 v(TO1)= 1.0 - BASF1' SHELXL97 TO2 '1- v(TO2)= BASF1' loop_ _refine_twin_implementation_software _refine_twin_Flack SHELXL97 'Flack = BASF1' #------------------------------------------------------------------------- data_SG212 loop_ _symmetry_space_group_name_H-M 'P 43 3 2' 'P 41 3 2' loop_ _symmetry_twin_law_id _symmetry_twin_law TO1 '1 2[100] 2[010] 2[001] 3(2)[111] 3[11i] 3[i11] 3[1i1] 3[111] 3(2)[1i1] 3(2)[11i] 3(2)[i11] 2[i10] 4(3)[001] 4[001] 2[110] 2[i01] 2[101] 4(3)[010] 4[010] 2[0i1] 4[100] 2[011] 4(3)[100]' TO2 '1- m[100] m[010] m[001] 3-(5)[111] 3-[11i] 3-[i11] 3-[1i1] 3-[111] 3-(5)[1i1] 3-(5)[11i] 3-(5)[i11] m[i10] 4-(3)[001] 4-[001] m[110] m[i01] m[101] 4-(3)[010] 4-[010] m[0i1] 4-[100] m[011] 4-(3)[100]' _crystal_property_chirality chiral _crystal_property_polarity non-polar _crystal_property_inversion non-centrosymmetric _crystal_property_chirality_value 'v(chiral) = v(TO2 = 1.0 - v(TO1)' _crystal_property_inversion_x 0.0 _crystal_property_inversion_y 0.0 _crystal_property_inversion_z 0.0 _crystal_property_inversion_ent e _crystal_twin_normality normal _crystal_twin_obliquity 0.0 _crystal_twin_translation_index 1 _crystal_twin_rotation_index 2 loop_ _refine_twin_implementation_software _refine_twin_implementation_command SHELXL97 'TWIN' SHELXL97 'BASF 0.5' SHELXL97 'MOVE 1 1 1 -1' SHELXL97 'SYMM - for MOVE also change the sign of ALL numbers on all SYMMs' loop_ _refine_twin_implementation_software _symmetry_twin_law_id _refine_twin_lawsandfraction SHELXL97 TO1 '1 v(TO1)= 1.0 - BASF1' SHELXL97 TO2 '1- v(TO2)= BASF1' loop_ _refine_twin_implementation_software _refine_twin_Flack SHELXL97 'Flack = BASF1' #------------------------------------------------------------------------- data_SG215 loop_ _symmetry_space_group_name_H-M 'P 4- 3 m' 'F 4- 3 m' 'I 4- 3 m' 'P 4- 3 n' 'F 4- 3 c' 'I 4- 3 d' loop_ _symmetry_twin_law_id _symmetry_twin_law TO1 '1 2[100] 2[010] 2[001] 3(2)[111] 3[11i] 3[i11] 3[1i1] 3[111] 3(2)[1i1] 3(2)[11i] 3(2)[i11] m[i10] 4-(3)[001] 4-[001] m[110] m[i01] m[101] 4-(3)[010] 4-[010] m[0i1] 4-[100] m[011] 4-(3)[100]' TO2 '2[i10] 4(3)[001] 4[001] 2[110] 2[i01] 2[101] 4(3)[010] 4[010] 2[0i1] 4[100] 2[011] 4(3)[100] 1- m[100] m[010] m[001] 3-(5)[111] 3-[11i] 3-[i11] 3-[1i1] 3-[111] 3-(5)[1i1] 3-(5)[11i] 3-(5)[i11]' _crystal_property_chirality achiral _crystal_property_polarity non-polar _crystal_property_inversion non-centrosymmetric _crystal_property_inversion_x 0.0 _crystal_property_inversion_y 0.0 _crystal_property_inversion_z 0.0 _crystal_property_inversion_ent i _crystal_twin_normality normal _crystal_twin_obliquity 0.0 _crystal_twin_translation_index 1 _crystal_twin_rotation_index 2 loop_ _refine_twin_implementation_software _refine_twin_implementation_command SHELXL97 'TWIN' SHELXL97 'BASF 0.5' SHELXL97 'MOVE 1 1 1 -1' loop_ _refine_twin_implementation_software _symmetry_twin_law_id _refine_twin_lawsandfraction SHELXL97 TO1 '1 v(TO1)= 1.0 - BASF1' SHELXL97 TO2 '1- v(TO2)= BASF1' loop_ _refine_twin_implementation_software _refine_twin_Flack SHELXL97 'Flack = BASF1' #------------------------------------------------------------------------- data_SG221 loop_ _symmetry_space_group_name_H-M 'P m 3- m' 'F n 3- n 'P m 3- n' 'P n 3- m' 'F m 3- m' 'P m 3- c' 'F d 3- m' 'F d 3- c' 'I m 3- m' 'I a 3- d' loop_ _symmetry_twin_law_id _symmetry_twin_law TO1 '1 2[100] 2[010] 2[001] 3(2)[111] 3[11i] 3[i11] 3[1i1] 3[111] 3(2)[1i1] 3(2)[11i] 3(2)[i11] 2[i10] 4(3)[001] 4[001] 2[110] 2[i01] 2[101] 4(3)[010] 4[010] 2[0i1] 4[100] 2[011] 4(3)[100] 1- m[100] m[010] m[001] 3-(5)[111] 3-[11i] 3-[i11] 3-[1i1] 3-[111] 3-(5)[1i1] 3-(5)[11i] 3-(5)[i11] m[i10] 4-(3)[001] 4-[001] m[110] m[i01] m[101] 4-(3)[010] 4-[010] m[0i1] 4-[100] m[011] 4-(3)[100]' _crystal_property_chirality achiral _crystal_property_polarity non-polar _crystal_property_inversion centrosymmetric _crystal_twin_normality normal _crystal_twin_obliquity 0.0 _crystal_twin_translation_index 1 _crystal_twin_rotation_index 1 #------------------------------------------------------------------------- #-eof-eof-eof-eof-eof-eof-eof-eof-eof-eof-eof-eof-eof-eof-eof-eof-eof-eof