data_[Pr12Ir6Br2Cl4]
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
  Br  2.9600  1.1500  0.8825
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [19.5406]
_cell_length_b [4.1774]
_cell_length_c [9.0767]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.6658]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Pr6Ir3BrCl2]
_chemical_formula_sum '[Pr12 Ir6 Br2 Cl4]'
_cell_volume [697.7001]
_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  0.0105  0.0000  0.7195  1.0
  Pr  Pr1  4  0.1567  0.5000  0.6093  1.0
  Pr  Pr2  4  0.1786  0.5000  0.0550  1.0
  Ir  Ir3  4  0.1664  0.0000  0.8312  1.0
  Ir  Ir4  2  0.0000  0.5000  0.5000  1.0
  Br  Br5  2  0.0000  0.5000  0.0000  1.0
  Cl  Cl6  4  0.1674  0.0000  0.3338  1.0
]