# generated using pymatgen data_Th2Sc2BBr6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.87586813 _cell_length_b 13.37165139 _cell_length_c 13.76233936 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Th2Sc2BBr6 _chemical_formula_sum 'Th4 Sc4 B2 Br12' _cell_volume 713.25742401 _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 0.10530458 0.08391870 1.0 Th Th1 1 0.00000000 0.89469542 0.91608130 1.0 Th Th2 1 0.00000000 0.60530458 0.41608130 1.0 Th Th3 1 0.00000000 0.39469542 0.58391870 1.0 Sc Sc4 1 0.50000000 0.11391667 0.86516779 1.0 Sc Sc5 1 0.50000000 0.88608333 0.13483221 1.0 Sc Sc6 1 0.50000000 0.61391667 0.63483221 1.0 Sc Sc7 1 0.50000000 0.38608333 0.36516779 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 0.25619594 0.69263623 1.0 Br Br11 1 0.50000000 0.74380406 0.30736377 1.0 Br Br12 1 0.50000000 0.75619594 0.80736377 1.0 Br Br13 1 0.50000000 0.24380406 0.19263623 1.0 Br Br14 1 0.00000000 0.25142219 0.92137141 1.0 Br Br15 1 0.00000000 0.74857781 0.07862859 1.0 Br Br16 1 0.00000000 0.47007162 0.24525288 1.0 Br Br17 1 0.00000000 0.52992838 0.75474712 1.0 Br Br18 1 0.00000000 0.97007162 0.25474712 1.0 Br Br19 1 0.00000000 0.02992838 0.74525288 1.0 Br Br20 1 0.00000000 0.24857781 0.42137141 1.0 Br Br21 1 0.00000000 0.75142219 0.57862859 1.0