data_[Pr3S1Br7]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  S  2.5800  1.0000  0.8800
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [8.7231]
_cell_length_b [8.7231]
_cell_length_c [6.9763]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Pr3SBr7]
_chemical_formula_sum '[Pr3 S1 Br7]'
_cell_volume [459.7268]
_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  0.1597  0.3194  0.7731  1.0
  S  S1  1  0.0000  0.0000  0.5832  1.0
  Br  Br2  3  0.0172  0.5086  0.5530  1.0
  Br  Br3  3  0.3214  0.1607  0.0125  1.0
  Br  Br4  1  0.3333  0.6667  0.0160  1.0
]