data_image0 _chemical_formula_structural Br3Ti2Br3HBr3Ti2Br3 _chemical_formula_sum "Br12 Ti4 H1" _cell_length_a 20.46960845140505 _cell_length_b 20.399092709338742 _cell_length_c 12.036865091770517 _cell_angle_alpha 90.00000000000009 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _space_group_name_H-M_alt "P 1" _space_group_IT_number 1 loop_ _space_group_symop_operation_xyz 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Br Br1 1.0 0.5962791857924594 0.4412760039728535 0.24988599245383053 1.0000 Br Br2 1.0 0.5300567940841789 0.4050874290243254 0.9939451857482834 1.0000 Br Br3 1.0 0.427273205368155 0.4225501676040125 0.2499245277138775 1.0000 Ti Ti1 1.0 0.5024084303048675 0.5023835799828852 0.3592496672831468 1.0000 Ti Ti2 1.0 0.5024391545669854 0.5024155185608898 0.14068637877230694 1.0000 Br Br4 1.0 0.4040314558233844 0.5242900394175829 0.9940137386797143 1.0000 Br Br5 1.0 0.4362703213124463 0.5929637801051427 0.24988634754119388 1.0000 Br Br6 1.0 0.5722581758645625 0.5766662971120559 0.013010220044043883 1.0000 H H1 1.0 0.5439035112091841 0.5464765985387827 0.25004670746167046 1.0000 Br Br7 1.0 0.6052729766947493 0.48418783902888185 0.7499244009736262 1.0000 Br Br8 1.0 0.530085439317581 0.40508161208468507 0.5058956049641624 1.0000 Br Br9 1.0 0.43408441612996107 0.42974997528557424 0.7498901202562538 1.0000 Ti Ti3 1.0 0.50369220971356 0.5037151148460994 0.874765082474649 1.0000 Ti Ti4 1.0 0.5037050137468525 0.5037295008651762 0.62505040647401 1.0000 Br Br10 1.0 0.40402237575943 0.5243188964777669 0.5058287429310411 1.0000 Br Br11 1.0 0.4782128032928244 0.60429835442085 0.7499234217333727 1.0000 Br Br12 1.0 0.5722573213674799 0.5766656267603053 0.4868460434773412 1.0000