data_[Pr6Re6Br6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Re  1.9000  1.3500  0.7125
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.1981]
_cell_length_b [4.1981]
_cell_length_c [35.8503]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [PrReBr]
_chemical_formula_sum '[Pr6 Re6 Br6]'
_cell_volume [547.1832]
_cell_formula_units_Z [6]
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  3  0.0000  0.0000  0.1758  1.0
  Pr  Pr1  3  0.0000  0.0000  0.3033  1.0
  Re  Re2  3  0.0000  0.0000  0.5686  1.0
  Re  Re3  3  0.0000  0.0000  0.9103  1.0
  Br  Br4  3  0.0000  0.0000  0.0242  1.0
  Br  Br5  3  0.0000  0.0000  0.7892  1.0
]