data_[Pr4Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.6781]
_cell_length_b [13.2847]
_cell_length_c [7.4665]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.0772]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [PrBr3]
_chemical_formula_sum '[Pr4 Br12]'
_cell_volume [715.3029]
_cell_formula_units_Z [4]
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  0.0000  0.1662  0.0000  1.0
  Br  Br1  8  0.2340  0.1871  0.7627  1.0
  Br  Br2  4  0.2024  0.0000  0.2416  1.0
]