data_[Pr12Ir6I2Cl4]
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
  I  2.6600  1.4000  1.2733
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [19.7790]
_cell_length_b [4.1979]
_cell_length_c [9.2100]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.5911]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Pr6Ir3ICl2]
_chemical_formula_sum '[Pr12 Ir6 I2 Cl4]'
_cell_volume [715.8470]
_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  4  0.0114  0.0000  0.7141  1
  Pr  Pr1  4  0.1572  0.5000  0.6087  1
  Pr  Pr2  4  0.1807  0.5000  0.0521  1
  Ir  Ir3  4  0.1662  0.0000  0.8286  1
  Ir  Ir4  2  0.0000  0.5000  0.5000  1
  I  I5  2  0.0000  0.5000  0.0000  1
  Cl  Cl6  4  0.1693  0.0000  0.3374  1
]