data_[Pr12Ir2Ru4Br6]
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
  Ru  2.2000  1.3000  0.6610
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.1589]
_cell_length_b [12.4055]
_cell_length_c [8.2494]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.8250]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Pr6IrRu2Br3]
_chemical_formula_sum '[Pr12 Ir2 Ru4 Br6]'
_cell_volume [701.2750]
_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  0.2342  0.1687  0.1969  1.0
  Pr  Pr1  4  0.2285  0.5000  0.1973  1.0
  Ru  Ru2  4  0.0000  0.3337  0.0000  1.0
  Ir  Ir3  2  0.0000  0.0000  0.0000  1.0
  Br  Br4  4  0.0000  0.1685  0.5000  1.0
  Br  Br5  2  0.0000  0.5000  0.5000  1.0
]