# generated using pymatgen data_Sc4PI6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.01563916 _cell_length_b 13.36656883 _cell_length_c 13.99094042 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc4PI6 _chemical_formula_sum 'Sc8 P2 I12' _cell_volume 750.96816580 _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 0.09941835 0.07680321 1.0 Sc Sc1 1 0.00000000 0.90058165 0.92319679 1.0 Sc Sc2 1 0.00000000 0.59941835 0.42319679 1.0 Sc Sc3 1 0.00000000 0.40058165 0.57680321 1.0 Sc Sc4 1 0.50000000 0.11921057 0.85927631 1.0 Sc Sc5 1 0.50000000 0.88078943 0.14072369 1.0 Sc Sc6 1 0.50000000 0.61921057 0.64072369 1.0 Sc Sc7 1 0.50000000 0.38078943 0.35927631 1.0 P P8 1 0.50000000 0.00000000 0.00000000 1.0 P P9 1 0.50000000 0.50000000 0.50000000 1.0 I I10 1 0.50000000 0.26659908 0.67529937 1.0 I I11 1 0.50000000 0.73340092 0.32470063 1.0 I I12 1 0.50000000 0.76659908 0.82470063 1.0 I I13 1 0.50000000 0.23340092 0.17529937 1.0 I I14 1 0.00000000 0.25970733 0.92962902 1.0 I I15 1 0.00000000 0.74029267 0.07037098 1.0 I I16 1 0.00000000 0.48342664 0.24272277 1.0 I I17 1 0.00000000 0.51657336 0.75727723 1.0 I I18 1 0.00000000 0.98342664 0.25727723 1.0 I I19 1 0.00000000 0.01657336 0.74272277 1.0 I I20 1 0.00000000 0.24029267 0.42962902 1.0 I I21 1 0.00000000 0.75970733 0.57037098 1.0