# generated using pymatgen data_Zr6PI14 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.98340470 _cell_length_b 10.98340538 _cell_length_c 13.26124300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 95.13368863 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr6PI14 _chemical_formula_sum 'Zr12 P2 I28' _cell_volume 1593.35523273 _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 Zr Zr0 1 0.95512900 0.17589900 0.11334300 1.0 Zr Zr1 1 0.04487100 0.82410100 0.88665700 1.0 Zr Zr2 1 0.54487100 0.32410100 0.61334300 1.0 Zr Zr3 1 0.67589900 0.45512900 0.38665700 1.0 Zr Zr4 1 0.45512900 0.67589900 0.38665700 1.0 Zr Zr5 1 0.32410100 0.54487100 0.61334300 1.0 Zr Zr6 1 0.82410100 0.04487100 0.88665700 1.0 Zr Zr7 1 0.17589900 0.95512900 0.11334300 1.0 Zr Zr8 1 0.36155200 0.36155200 0.39799400 1.0 Zr Zr9 1 0.63844800 0.63844800 0.60200600 1.0 Zr Zr10 1 0.13844800 0.13844800 0.89799400 1.0 Zr Zr11 1 0.86155200 0.86155200 0.10200600 1.0 P P12 1 0.00000000 0.00000000 0.00000000 1.0 P P13 1 0.50000000 0.50000000 0.50000000 1.0 I I14 1 0.28469900 0.53613800 0.25403400 1.0 I I15 1 0.71530100 0.46386200 0.74596600 1.0 I I16 1 0.21530100 0.96386200 0.75403400 1.0 I I17 1 0.03613800 0.78469900 0.24596600 1.0 I I18 1 0.78469900 0.03613800 0.24596600 1.0 I I19 1 0.96386200 0.21530100 0.75403400 1.0 I I20 1 0.46386200 0.71530100 0.74596600 1.0 I I21 1 0.53613800 0.28469900 0.25403400 1.0 I I22 1 0.11511700 0.36219400 0.00912400 1.0 I I23 1 0.88488300 0.63780600 0.99087600 1.0 I I24 1 0.38488300 0.13780600 0.50912400 1.0 I I25 1 0.86219400 0.61511700 0.49087600 1.0 I I26 1 0.61511700 0.86219400 0.49087600 1.0 I I27 1 0.13780600 0.38488300 0.50912400 1.0 I I28 1 0.63780600 0.88488300 0.99087600 1.0 I I29 1 0.36219400 0.11511700 0.00912400 1.0 I I30 1 0.90002700 0.40002700 0.25000000 1.0 I I31 1 0.09997300 0.59997300 0.75000000 1.0 I I32 1 0.59997300 0.09997300 0.75000000 1.0 I I33 1 0.40002700 0.90002700 0.25000000 1.0 I I34 1 0.74978800 0.25021200 0.00000000 1.0 I I35 1 0.25021200 0.74978800 0.00000000 1.0 I I36 1 0.75021200 0.24978800 0.50000000 1.0 I I37 1 0.24978800 0.75021200 0.50000000 1.0 I I38 1 0.15109200 0.15109200 0.26333900 1.0 I I39 1 0.84890800 0.84890800 0.73666100 1.0 I I40 1 0.34890800 0.34890800 0.76333900 1.0 I I41 1 0.65109200 0.65109200 0.23666100 1.0