# generated using pymatgen data_Sm3IrBr3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.28304785 _cell_length_b 10.28304710 _cell_length_c 10.28304739 _cell_angle_alpha 109.47122314 _cell_angle_beta 109.47122166 _cell_angle_gamma 109.47121836 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sm3IrBr3 _chemical_formula_sum 'Sm12 Ir4 Br12' _cell_volume 837.03500620 _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 Sm Sm0 1 0.46865260 0.48432680 0.23432680 1.0 Sm Sm1 1 0.75000000 0.23432680 0.26567320 1.0 Sm Sm2 1 0.75000000 0.01567320 0.48432680 1.0 Sm Sm3 1 0.23432680 0.46865260 0.48432680 1.0 Sm Sm4 1 0.26567320 0.75000000 0.23432680 1.0 Sm Sm5 1 0.03134740 0.26567320 0.01567320 1.0 Sm Sm6 1 0.01567320 0.03134740 0.26567320 1.0 Sm Sm7 1 0.48432680 0.75000000 0.01567320 1.0 Sm Sm8 1 0.48432680 0.23432680 0.46865260 1.0 Sm Sm9 1 0.01567320 0.48432680 0.75000000 1.0 Sm Sm10 1 0.26567320 0.01567320 0.03134740 1.0 Sm Sm11 1 0.23432680 0.26567320 0.75000000 1.0 Ir Ir12 1 0.25000000 0.25000000 0.25000000 1.0 Ir Ir13 1 0.50000000 0.00000000 0.25000000 1.0 Ir Ir14 1 0.00000000 0.25000000 0.50000000 1.0 Ir Ir15 1 0.25000000 0.50000000 0.00000000 1.0 Br Br16 1 0.25000000 0.75629570 0.74370430 1.0 Br Br17 1 0.51259140 0.50629570 0.75629570 1.0 Br Br18 1 0.98740860 0.74370430 0.99370430 1.0 Br Br19 1 0.74370430 0.25000000 0.75629570 1.0 Br Br20 1 0.99370430 0.98740860 0.74370430 1.0 Br Br21 1 0.25000000 0.99370430 0.50629570 1.0 Br Br22 1 0.75629570 0.51259140 0.50629570 1.0 Br Br23 1 0.50629570 0.25000000 0.99370430 1.0 Br Br24 1 0.75629570 0.74370430 0.25000000 1.0 Br Br25 1 0.74370430 0.99370430 0.98740860 1.0 Br Br26 1 0.99370430 0.50629570 0.25000000 1.0 Br Br27 1 0.50629570 0.75629570 0.51259140 1.0