data_[P8Ir8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  P  2.1900  1.0000  0.5500
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [P4/m]
_cell_length_a [10.1237]
_cell_length_b [10.1237]
_cell_length_c [3.7300]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [83]
_chemical_formula_structural [PIr]
_chemical_formula_sum '[P8 Ir8]'
_cell_volume [382.2851]
_cell_formula_units_Z [8]
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
[
  P  P0  4  0.0921  0.6583  0.0000  1
  P  P1  4  0.2330  0.3630  0.5000  1
  Ir  Ir2  4  0.1187  0.4228  0.0000  1
  Ir  Ir3  4  0.2102  0.6043  0.5000  1
]