data_[Pr8Br12]
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 [17.0440]
_cell_length_b [4.1825]
_cell_length_c [11.2910]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.5047]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Pr2Br3]
_chemical_formula_sum '[Pr8 Br12]'
_cell_volume [700.5047]
_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  0.0855  0.5000  0.9511  1.0
  Pr  Pr1  4  0.1392  0.0000  0.2905  1.0
  Br  Br2  4  0.0436  0.0000  0.7359  1.0
  Br  Br3  4  0.1578  0.5000  0.5062  1.0
  Br  Br4  4  0.2281  0.0000  0.1206  1.0
]