# generated using pymatgen data_Sc4SBr6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.84576201 _cell_length_b 12.36189543 _cell_length_c 12.92666964 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc4SBr6 _chemical_formula_sum 'Sc8 S2 Br12' _cell_volume 614.54560997 _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 Sc Sc0 1 0.00000000 0.10369327 0.07991674 1.0 Sc Sc1 1 0.00000000 0.89630673 0.92008326 1.0 Sc Sc2 1 0.00000000 0.60369327 0.42008326 1.0 Sc Sc3 1 0.00000000 0.39630673 0.57991674 1.0 Sc Sc4 1 0.50000000 0.12477084 0.85203559 1.0 Sc Sc5 1 0.50000000 0.87522916 0.14796441 1.0 Sc Sc6 1 0.50000000 0.62477084 0.64796441 1.0 Sc Sc7 1 0.50000000 0.37522916 0.35203559 1.0 S S8 1 0.50000000 0.00000000 0.00000000 1.0 S S9 1 0.50000000 0.50000000 0.50000000 1.0 Br Br10 1 0.50000000 0.26605910 0.67548110 1.0 Br Br11 1 0.50000000 0.73394090 0.32451890 1.0 Br Br12 1 0.50000000 0.76605910 0.82451890 1.0 Br Br13 1 0.50000000 0.23394090 0.17548110 1.0 Br Br14 1 0.00000000 0.25917736 0.92732442 1.0 Br Br15 1 0.00000000 0.74082264 0.07267558 1.0 Br Br16 1 0.00000000 0.48153117 0.24230597 1.0 Br Br17 1 0.00000000 0.51846883 0.75769403 1.0 Br Br18 1 0.00000000 0.98153117 0.25769403 1.0 Br Br19 1 0.00000000 0.01846883 0.74230597 1.0 Br Br20 1 0.00000000 0.24082264 0.42732442 1.0 Br Br21 1 0.00000000 0.75917736 0.57267558 1.0