data_[P12Ir2Cl22]
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
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.6731]
_cell_length_b [14.6245]
_cell_length_c [7.4898]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.4733]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [P6IrCl11]
_chemical_formula_sum '[P12 Ir2 Cl22]'
_cell_volume [1165.5085]
_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
[
  P  P0  8  0.0843  0.0977  0.7854  1
  P  P1  4  0.2086  0.0000  0.1722  1
  Ir  Ir2  2  0.0000  0.0000  0.0000  1
  Cl  Cl3  8  0.0546  0.1994  0.2707  1
  Cl  Cl4  8  0.1802  0.3922  0.8968  1
  Cl  Cl5  4  0.2324  0.5000  0.2919  1
  Cl  Cl6  2  0.0000  0.0000  0.5000  1
]