data_[P4Ir4N8]
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
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [4.5772]
_cell_length_b [4.5772]
_cell_length_c [7.9310]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [PIrN2]
_chemical_formula_sum '[P4 Ir4 N8]'
_cell_volume [166.1617]
_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
[
  P  P0  4  0.0000  0.0000  0.5000  1
  Ir  Ir1  4  0.0000  0.0000  0.0000  1
  N  N2  8  0.1559  0.2500  0.6250  1
]