data_[Pr2S6]
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
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [5.2874]
_cell_length_b [6.5518]
_cell_length_c [7.0115]
_cell_angle_alpha [90.0000]
_cell_angle_beta [129.1898]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [PrS3]
_chemical_formula_sum '[Pr2 S6]'
_cell_volume [188.2550]
_cell_formula_units_Z [2]
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  2  0.9982  0.2357  0.4899  1
  S  S1  2  0.0587  0.1965  0.0966  1
  S  S2  2  0.3331  0.3810  0.0464  1
  S  S3  2  0.6100  0.1236  0.6234  1
]