data_[Pr12Ir2Cl22]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  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 [10.5822]
_cell_length_b [12.8977]
_cell_length_c [7.4268]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.7029]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Pr6IrCl11]
_chemical_formula_sum '[Pr12 Ir2 Cl22]'
_cell_volume [1010.2521]
_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
[
  Pr  Pr0  8  0.1358  0.1546  0.7727  1.0
  Pr  Pr1  4  0.1940  0.0000  0.2409  1.0
  Ir  Ir2  2  0.0000  0.0000  0.0000  1.0
  Cl  Cl3  8  0.1226  0.2158  0.3653  1.0
  Cl  Cl4  8  0.1550  0.3561  0.9434  1.0
  Cl  Cl5  4  0.1980  0.5000  0.3634  1.0
  Cl  Cl6  2  0.0000  0.0000  0.5000  1.0
]