data_[Pr12Ir4S2Br4]
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
  S  2.5800  1.0000  0.8800
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.4582]
_cell_length_b [12.5658]
_cell_length_c [7.6631]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.8200]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Pr6Ir2SBr2]
_chemical_formula_sum '[Pr12 Ir4 S2 Br4]'
_cell_volume [683.7209]
_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  0.2417  0.1698  0.7087  1.0
  Pr  Pr1  4  0.2119  0.5000  0.7108  1.0
  Ir  Ir2  4  0.0000  0.3306  0.5000  1.0
  S  S3  2  0.0000  0.0000  0.5000  1.0
  Br  Br4  4  0.0000  0.1627  0.0000  1.0
]