data_image0 _chemical_formula_structural Br3Ti2Br3HBr3Ti2Br6Ti2Br6Ti2Br3 _chemical_formula_sum "Br24 Ti8 H1" _cell_length_a 20.46960845140505 _cell_length_b 20.399092709338877 _cell_length_c 24.117879951342434 _cell_angle_alpha 90.0 _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 0.582491126442938 0.426712959176971 0.12497420045336816 1.0000 Br Br2 1.0 0.518527036118738 0.3940931846627069 0.9948809373578381 1.0000 Br Br3 1.0 0.41403490574893476 0.40818780773170266 0.12497619394265465 1.0000 Ti Ti1 1.0 0.4892146273910581 0.48844408065032296 0.1800866294450649 1.0000 Ti Ti2 1.0 0.4892182888064776 0.48844827793210843 0.06987021320672833 1.0000 Br Br4 1.0 0.3935955396445555 0.5120261174517592 0.9948641555460771 1.0000 Br Br5 1.0 0.42205329807196557 0.5780476548092178 0.12497387185291993 1.0000 Br Br6 1.0 0.5614996851136892 0.5655267966745751 0.011988812634067349 1.0000 H H1 1.0 0.5297375718581093 0.531700238800776 0.1249846775403844 1.0000 Br Br7 1.0 0.6039744354283616 0.4806767562307086 0.3689508907034136 1.0000 Br Br8 1.0 0.5185320431569422 0.3941041540692229 0.2550810454045675 1.0000 Br Br9 1.0 0.4320993900482949 0.42750459318919243 0.3834136336360929 1.0000 Ti Ti3 1.0 0.5077597798548011 0.5081568424820195 0.4323605502177922 1.0000 Ti Ti4 1.0 0.49670806416362634 0.4963936020144029 0.31265980736984245 1.0000 Br Br10 1.0 0.39360604643752806 0.5120327221153296 0.25509895424600293 1.0000 Br Br11 1.0 0.47461660017648843 0.6028816125047103 0.3689599688797314 1.0000 Br Br12 1.0 0.5614921973822476 0.5655180329853056 0.23796938098954715 1.0000 Br Br13 1.0 0.6160195349123739 0.49328997083094794 0.6249834704496703 1.0000 Br Br14 1.0 0.5426204207519268 0.41536769903560244 0.501769974645759 1.0000 Br Br15 1.0 0.442101097970875 0.43821217390988104 0.6249803500700171 1.0000 Ti Ti5 1.0 0.5133738622769248 0.5141537783801197 0.6832923281443058 1.0000 Ti Ti6 1.0 0.5133844700493938 0.5141651814991216 0.5666669882516175 1.0000 Br Br16 1.0 0.41335459818547415 0.5375134471201646 0.5017623030691164 1.0000 Br Br17 1.0 0.48646470428692684 0.6157217825289064 0.6249830392611776 1.0000 Br Br18 1.0 0.5799863076887379 0.5851202841189516 0.4949113809403597 1.0000 Br Br19 1.0 0.6039605733429206 0.4806760192011169 0.8810138715791175 1.0000 Br Br20 1.0 0.5426141901737366 0.41536218709274575 0.7481900045849367 1.0000 Br Br21 1.0 0.43210090801620593 0.4275056277563197 0.8665534807601516 1.0000 Ti Ti7 1.0 0.49671183674064395 0.4963980096542657 0.9373268724436956 1.0000 Ti Ti8 1.0 0.507760774949222 0.5081597960565508 0.8175828747347368 1.0000 Br Br22 1.0 0.41334848088205456 0.5375065599778567 0.7481975485093957 1.0000 Br Br23 1.0 0.47461499647250105 0.6028674915069078 0.8810044422156118 1.0000 Br Br24 1.0 0.5799888171175951 0.5851248549750752 0.7550495204010251 1.0000