# generated using pymatgen data_Hg8Br3O4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.48858400 _cell_length_b 7.77578000 _cell_length_c 41.45136125 _cell_angle_alpha 85.65716322 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hg8Br3O4 _chemical_formula_sum 'Hg32 Br12 O16' _cell_volume 2085.37398869 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 '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 Hg Hg0 1 0.83254500 0.36908600 0.71380000 1.0 Hg Hg1 1 0.30643400 0.74487100 0.69991000 1.0 Hg Hg2 1 0.63956700 0.20976800 0.88586200 1.0 Hg Hg3 1 0.05507800 0.06785900 0.67124100 1.0 Hg Hg4 1 0.33254500 0.63091400 0.78620000 1.0 Hg Hg5 1 0.93015500 0.89595300 0.15420900 1.0 Hg Hg6 1 0.21202800 0.39649900 0.60936500 1.0 Hg Hg7 1 0.86043300 0.20976800 0.38586200 1.0 Hg Hg8 1 0.06984500 0.10404700 0.84579100 1.0 Hg Hg9 1 0.36043300 0.79023200 0.11413800 1.0 Hg Hg10 1 0.78797200 0.60350100 0.39063500 1.0 Hg Hg11 1 0.44492200 0.06785900 0.17124100 1.0 Hg Hg12 1 0.55507800 0.93214100 0.82875900 1.0 Hg Hg13 1 0.43015500 0.10404700 0.34579100 1.0 Hg Hg14 1 0.68984700 0.03125900 0.98958100 1.0 Hg Hg15 1 0.81015300 0.03125900 0.48958100 1.0 Hg Hg16 1 0.27403900 0.11406200 0.25786900 1.0 Hg Hg17 1 0.72596100 0.88593800 0.74213100 1.0 Hg Hg18 1 0.31015300 0.96874100 0.01041900 1.0 Hg Hg19 1 0.80643400 0.25512900 0.80009000 1.0 Hg Hg20 1 0.56984500 0.89595300 0.65420900 1.0 Hg Hg21 1 0.13956700 0.79023200 0.61413800 1.0 Hg Hg22 1 0.66745500 0.36908600 0.21380000 1.0 Hg Hg23 1 0.69356600 0.25512900 0.30009000 1.0 Hg Hg24 1 0.22596100 0.11406200 0.75786900 1.0 Hg Hg25 1 0.77403900 0.88593800 0.24213100 1.0 Hg Hg26 1 0.94492200 0.93214100 0.32875900 1.0 Hg Hg27 1 0.18984700 0.96874100 0.51041900 1.0 Hg Hg28 1 0.71202800 0.60350100 0.89063500 1.0 Hg Hg29 1 0.19356600 0.74487100 0.19991000 1.0 Hg Hg30 1 0.28797200 0.39649900 0.10936500 1.0 Hg Hg31 1 0.16745500 0.63091400 0.28620000 1.0 Br Br32 1 0.25946300 0.82799500 0.38538100 1.0 Br Br33 1 0.49010800 0.13415300 0.45742300 1.0 Br Br34 1 0.65225000 0.61858300 0.29742900 1.0 Br Br35 1 0.00989200 0.13415300 0.95742300 1.0 Br Br36 1 0.24053700 0.82799500 0.88538100 1.0 Br Br37 1 0.50989200 0.86584700 0.54257700 1.0 Br Br38 1 0.74053700 0.17200500 0.61461900 1.0 Br Br39 1 0.15225000 0.38141700 0.20257100 1.0 Br Br40 1 0.34775000 0.38141700 0.70257100 1.0 Br Br41 1 0.99010800 0.86584700 0.04257700 1.0 Br Br42 1 0.75946300 0.17200500 0.11461900 1.0 Br Br43 1 0.84775000 0.61858300 0.79742900 1.0 O O44 1 0.12109100 0.84943800 0.25290500 1.0 O O45 1 0.04907600 0.71797700 0.90962700 1.0 O O46 1 0.83312700 0.61867500 0.68952700 1.0 O O47 1 0.16687300 0.38132500 0.31047300 1.0 O O48 1 0.05936800 0.27140200 0.29037600 1.0 O O49 1 0.87890900 0.15056200 0.74709500 1.0 O O50 1 0.54907600 0.28202300 0.59037300 1.0 O O51 1 0.66687300 0.61867500 0.18952700 1.0 O O52 1 0.33312700 0.38132500 0.81047300 1.0 O O53 1 0.94063200 0.72859800 0.70962400 1.0 O O54 1 0.95092400 0.28202300 0.09037300 1.0 O O55 1 0.55936800 0.72859800 0.20962400 1.0 O O56 1 0.62109100 0.15056200 0.24709500 1.0 O O57 1 0.37890900 0.84943800 0.75290500 1.0 O O58 1 0.44063200 0.27140200 0.79037600 1.0 O O59 1 0.45092400 0.71797700 0.40962700 1.0