# generated using pymatgen data_Th4BBr6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.92082400 _cell_length_b 13.84144054 _cell_length_c 14.25650065 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Th4BBr6 _chemical_formula_sum 'Th8 B2 Br12' _cell_volume 773.69818384 _cell_formula_units_Z 2 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 Th Th0 1 0.00000000 0.10100507 0.08065682 1.0 Th Th1 1 0.00000000 0.89899493 0.91934318 1.0 Th Th2 1 0.00000000 0.60100507 0.41934318 1.0 Th Th3 1 0.00000000 0.39899493 0.58065682 1.0 Th Th4 1 0.50000000 0.12023833 0.85827887 1.0 Th Th5 1 0.50000000 0.87976167 0.14172113 1.0 Th Th6 1 0.50000000 0.62023833 0.64172113 1.0 Th Th7 1 0.50000000 0.37976167 0.35827887 1.0 B B8 1 0.50000000 0.00000000 0.00000000 1.0 B B9 1 0.50000000 0.50000000 0.50000000 1.0 Br Br10 1 0.50000000 0.26173349 0.68712927 1.0 Br Br11 1 0.50000000 0.73826651 0.31287073 1.0 Br Br12 1 0.50000000 0.76173349 0.81287073 1.0 Br Br13 1 0.50000000 0.23826651 0.18712927 1.0 Br Br14 1 0.00000000 0.26494280 0.93907530 1.0 Br Br15 1 0.00000000 0.73505720 0.06092470 1.0 Br Br16 1 0.00000000 0.48987942 0.23599712 1.0 Br Br17 1 0.00000000 0.51012058 0.76400288 1.0 Br Br18 1 0.00000000 0.98987942 0.26400288 1.0 Br Br19 1 0.00000000 0.01012058 0.73599712 1.0 Br Br20 1 0.00000000 0.23505720 0.43907530 1.0 Br Br21 1 0.00000000 0.76494280 0.56092470 1.0