# generated using pymatgen data_Sm3PtI3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.74895586 _cell_length_b 10.74895587 _cell_length_c 10.74895577 _cell_angle_alpha 109.47121672 _cell_angle_beta 109.47121673 _cell_angle_gamma 109.47122188 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sm3PtI3 _chemical_formula_sum 'Sm12 Pt4 I12' _cell_volume 956.04201744 _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 0.04286028 0.27143114 0.02143114 1.0 Sm Sm1 1 0.75000000 0.02143114 0.47856886 1.0 Sm Sm2 1 0.27143114 0.75000000 0.22856886 1.0 Sm Sm3 1 0.47856886 0.75000000 0.02143114 1.0 Sm Sm4 1 0.75000000 0.22856886 0.27143114 1.0 Sm Sm5 1 0.02143114 0.47856886 0.75000000 1.0 Sm Sm6 1 0.22856886 0.27143114 0.75000000 1.0 Sm Sm7 1 0.47856886 0.22856886 0.45713972 1.0 Sm Sm8 1 0.45713972 0.47856886 0.22856886 1.0 Sm Sm9 1 0.27143114 0.02143114 0.04286028 1.0 Sm Sm10 1 0.02143114 0.04286028 0.27143114 1.0 Sm Sm11 1 0.22856886 0.45713972 0.47856886 1.0 Pt Pt12 1 0.50000000 0.00000000 0.25000000 1.0 Pt Pt13 1 0.25000000 0.50000000 0.00000000 1.0 Pt Pt14 1 0.25000000 0.25000000 0.25000000 1.0 Pt Pt15 1 0.00000000 0.25000000 0.50000000 1.0 I I16 1 0.75810294 0.74189706 0.25000000 1.0 I I17 1 0.99189706 0.50810294 0.25000000 1.0 I I18 1 0.25000000 0.75810294 0.74189706 1.0 I I19 1 0.75810294 0.51620689 0.50810294 1.0 I I20 1 0.50810294 0.25000000 0.99189706 1.0 I I21 1 0.74189706 0.99189706 0.98379311 1.0 I I22 1 0.99189706 0.98379311 0.74189706 1.0 I I23 1 0.51620689 0.50810294 0.75810294 1.0 I I24 1 0.25000000 0.99189706 0.50810294 1.0 I I25 1 0.74189706 0.25000000 0.75810294 1.0 I I26 1 0.50810294 0.75810294 0.51620689 1.0 I I27 1 0.98379311 0.74189706 0.99189706 1.0