data_image0 _chemical_formula_structural Zr2Br6OZr2Br6 _chemical_formula_sum "Zr4 Br12 O1" _cell_length_a 20.499013005919117 _cell_length_b 20.783979812504512 _cell_length_c 12.81451531840783 _cell_angle_alpha 90.00000000000061 _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 Zr Zr1 1.0 0.4919889533964519 0.5395217841041173 0.3616135202079081 1.0000 Zr Zr2 1.0 0.5272657610043462 0.4612056765073717 0.1329443573489316 1.0000 Br Br1 1.0 0.5819010654919967 0.3618521574134622 0.20362242629783006 1.0000 Br Br2 1.0 0.4765391576861304 0.38136979966862306 0.9740055171123233 1.0000 Br Br3 1.0 0.41195116270478993 0.4581909453428443 0.24708722917462805 1.0000 Br Br4 1.0 0.6201638541202066 0.4961285464000401 0.9958398018784883 1.0000 Br Br5 1.0 0.4552242977731113 0.6467833621635377 0.29179139845053687 1.0000 Br Br6 1.0 0.453700636770687 0.5548386737322204 0.02028515881840193 1.0000 O O1 1.0 0.5499823880421975 0.5179587329104678 0.2474661275476162 1.0000 Zr Zr3 1.0 0.5109494592033311 0.4879203130313482 0.8652732034759177 1.0000 Zr Zr4 1.0 0.500960118102289 0.5097529441239812 0.6304731530585783 1.0000 Br Br7 1.0 0.5946088990216752 0.43860998840195214 0.7254102927998339 1.0000 Br Br8 1.0 0.5106919515484823 0.4228004519725991 0.47534827273285557 1.0000 Br Br9 1.0 0.4075250520530161 0.4570015494595989 0.7483308973733146 1.0000 Br Br10 1.0 0.581557283738249 0.5822690611189933 0.498925058081613 1.0000 Br Br11 1.0 0.5220940523064386 0.6038612467188449 0.7697923097239757 1.0000 Br Br12 1.0 0.3986988387471405 0.5579448350628602 0.5216740942971757 1.0000