# generated using pymatgen data_Sc4GaBr6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.85144395 _cell_length_b 12.75854744 _cell_length_c 13.29664659 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc4GaBr6 _chemical_formula_sum 'Sc8 Ga2 Br12' _cell_volume 653.38166121 _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 0.50000000 0.12528850 0.34645979 1.0 Sc Sc1 1 0.50000000 0.87471150 0.65354021 1.0 Sc Sc2 1 0.50000000 0.62528850 0.15354021 1.0 Sc Sc3 1 0.50000000 0.37471150 0.84645979 1.0 Sc Sc4 1 0.00000000 0.11323109 0.58547959 1.0 Sc Sc5 1 0.00000000 0.88676891 0.41452041 1.0 Sc Sc6 1 0.00000000 0.61323109 0.91452041 1.0 Sc Sc7 1 0.00000000 0.38676891 0.08547959 1.0 Ga Ga8 1 0.50000000 0.00000000 0.50000000 1.0 Ga Ga9 1 0.50000000 0.50000000 0.00000000 1.0 Br Br10 1 0.50000000 0.26040725 0.17695186 1.0 Br Br11 1 0.50000000 0.73959275 0.82304814 1.0 Br Br12 1 0.50000000 0.76040725 0.32304814 1.0 Br Br13 1 0.50000000 0.23959275 0.67695186 1.0 Br Br14 1 0.00000000 0.25556037 0.42428476 1.0 Br Br15 1 0.00000000 0.74443963 0.57571524 1.0 Br Br16 1 0.00000000 0.75556037 0.07571524 1.0 Br Br17 1 0.00000000 0.24443963 0.92428476 1.0 Br Br18 1 0.00000000 0.01483948 0.24362570 1.0 Br Br19 1 0.00000000 0.98516052 0.75637430 1.0 Br Br20 1 0.00000000 0.51483948 0.25637430 1.0 Br Br21 1 0.00000000 0.48516052 0.74362570 1.0