data_image0 _chemical_formula_structural Zr2Br2Zr2Br2Zr2Br2Zr2Br2Zr2Br2Zr2Br2Zr2Br2Zr2Br2Zr2 _chemical_formula_sum "Zr18 Br16" _cell_length_a 7.110309451560045 _cell_length_b 6.926151155649535 _cell_length_c 33.22822065866687 _cell_angle_alpha 90.00000000000001 _cell_angle_beta 89.99999999999999 _cell_angle_gamma 120.60466510054306 _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 Zr Zr1 1.0 0.005347550029595444 0.9852534999449736 0.3549120361015787 1.0000 Zr Zr2 1.0 0.17861601599617846 0.3171015856058642 0.2808256354095843 1.0000 Br Br1 1.0 0.3390080714373387 0.1490316424374834 0.22330006491228374 1.0000 Br Br2 1.0 0.3538893690531007 0.1271694631837473 0.4124377080186945 1.0000 Zr Zr3 1.0 0.3192276967195086 0.1798304652364805 0.7205729556197252 1.0000 Zr Zr4 1.0 0.9902210748587538 0.01949560638196094 0.65000496962712 1.0000 Br Br3 1.0 0.15999023420263822 0.35727883834033564 0.5930557685417339 1.0000 Br Br4 1.0 0.14954120978158245 0.3421415385646209 0.7778808066648073 1.0000 Zr Zr5 1.0 0.9666290527008737 0.43763188372191153 0.3504087958728254 1.0000 Zr Zr6 1.0 0.16608624643060413 0.8101603979293304 0.2809500609706901 1.0000 Br Br5 1.0 0.3440709059799565 0.6542026348904417 0.22405547219869387 1.0000 Br Br6 1.0 0.40568073967120694 0.660693389453994 0.48653609972290995 1.0000 Zr Zr7 1.0 0.319134575379767 0.679767586420291 0.7205449953503643 1.0000 Zr Zr8 1.0 0.989919629598669 0.5195753958593385 0.6499169673223911 1.0000 Br Br7 1.0 0.15949440750596908 0.8571046644945141 0.5926261954343855 1.0000 Br Br8 1.0 0.14962422361542985 0.8421499185945445 0.7778789600417024 1.0000 Zr Zr9 1.0 0.4663698302406534 0.9372066632351974 0.35055176079558786 1.0000 Zr Zr10 1.0 0.6660408271763317 0.30998001406694575 0.28094092536264414 1.0000 Br Br9 1.0 0.8440511557917229 0.15409967874955327 0.224029595700255 1.0000 Br Br10 1.0 0.899054230505901 0.1683509655967014 0.48624824470658945 1.0000 Zr Zr11 1.0 0.8191364023363509 0.17976027016836046 0.7205424481179721 1.0000 Zr Zr12 1.0 0.48990770126297156 0.01957624897024289 0.6499187405139384 1.0000 Br Br11 1.0 0.659481832891364 0.35712679393175 0.5926375541527436 1.0000 Br Br12 1.0 0.6496209953165282 0.3421504892162528 0.7778726232594184 1.0000 Zr Zr13 1.0 0.5051212616830898 0.4849085047843609 0.3548838028714688 1.0000 Zr Zr14 1.0 0.678597698421776 0.8171626655160287 0.2808666824464994 1.0000 Br Br13 1.0 0.8389299947497632 0.6490432658555189 0.22333314582899283 1.0000 Br Br14 1.0 0.8539873280852296 0.627042307732188 0.4122983737447483 1.0000 Zr Zr15 1.0 0.8192401184179241 0.6798336694897623 0.7205721674342768 1.0000 Zr Zr16 1.0 0.49021383900878923 0.5194960963081643 0.6500062977150864 1.0000 Br Br15 1.0 0.6600198873231146 0.8573278235849137 0.5930634258882591 1.0000 Br Br16 1.0 0.6495554381284047 0.8421460831417695 0.7778804843484212 1.0000 Zr Zr17 1.0 0.17346286991816415 0.39134280263784943 0.4243006477785214 1.0000 Zr Zr18 1.0 0.6738601047904605 0.8909130435687987 0.42438952253442047 1.0000