data_[Pr12Bi12Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Bi  2.0200  1.6000  1.0350
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Ima2]
_cell_length_a [10.8651]
_cell_length_b [16.4793]
_cell_length_c [6.8307]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [46]
_chemical_formula_structural [PrBiBr]
_chemical_formula_sum '[Pr12 Bi12 Br12]'
_cell_volume [1223.0372]
_cell_formula_units_Z [12]
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  0.0212  0.6777  0.8100  1
  Pr  Pr1  4  0.2500  0.5250  0.2898  1
  Bi  Bi2  8  0.0739  0.1363  0.8362  1
  Bi  Bi3  4  0.0000  0.0000  0.5298  1
  Br  Br4  4  0.2500  0.1547  0.3054  1
  Br  Br5  4  0.2500  0.5786  0.6925  1
  Br  Br6  4  0.2500  0.7040  0.1103  1
]