data_[Pr3Se1Br7]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Se  2.5500  1.1500  1.0133
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [8.7721]
_cell_length_b [8.7721]
_cell_length_c [7.0325]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Pr3SeBr7]
_chemical_formula_sum '[Pr3 Se1 Br7]'
_cell_volume [468.6470]
_cell_formula_units_Z [1]
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  0.0116  0.5058  0.2239  1.0
  Se  Se1  1  0.3333  0.6667  0.4413  1.0
  Br  Br2  3  0.1741  0.3482  0.9885  1.0
  Br  Br3  3  0.3512  0.1756  0.4408  1.0
  Br  Br4  1  0.6667  0.3333  0.9842  1.0
]