# generated using pymatgen data_Ba5P5I3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 21.70147607 _cell_length_b 21.70147607 _cell_length_c 9.57214164 _cell_angle_alpha 87.59456316 _cell_angle_beta 87.59456316 _cell_angle_gamma 12.18707874 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba5P5I3 _chemical_formula_sum 'Ba10 P10 I6' _cell_volume 950.81859452 _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 Ba Ba0 1 0.94036700 0.94036700 0.79284600 1.0 Ba Ba1 1 0.05963300 0.05963300 0.20715400 1.0 Ba Ba2 1 0.95833800 0.95833800 0.35097200 1.0 Ba Ba3 1 0.04166200 0.04166200 0.64902800 1.0 Ba Ba4 1 0.36153300 0.36153300 0.58665400 1.0 Ba Ba5 1 0.63846700 0.63846700 0.41334600 1.0 Ba Ba6 1 0.34202900 0.34202900 0.04744000 1.0 Ba Ba7 1 0.65797100 0.65797100 0.95256000 1.0 Ba Ba8 1 0.26008000 0.26008000 0.77795100 1.0 Ba Ba9 1 0.73992000 0.73992000 0.22204900 1.0 P P10 1 0.79089200 0.79089200 0.97224900 1.0 P P11 1 0.20910800 0.20910800 0.02775100 1.0 P P12 1 0.82021600 0.82021600 0.78275100 1.0 P P13 1 0.17978400 0.17978400 0.21724900 1.0 P P14 1 0.86936300 0.86936300 0.82633800 1.0 P P15 1 0.13063700 0.13063700 0.17366200 1.0 P P16 1 0.43660000 0.43660000 0.55999200 1.0 P P17 1 0.56340000 0.56340000 0.44000800 1.0 P P18 1 0.48582100 0.48582100 0.60413200 1.0 P P19 1 0.51417900 0.51417900 0.39586800 1.0 I I20 1 0.87503100 0.87503100 0.29953800 1.0 I I21 1 0.12496900 0.12496900 0.70046200 1.0 I I22 1 0.28985200 0.28985200 0.39556400 1.0 I I23 1 0.71014800 0.71014800 0.60443600 1.0 I I24 1 0.44886100 0.44886100 0.06798100 1.0 I I25 1 0.55113900 0.55113900 0.93201900 1.0