data_[Pr2P2S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  P  2.1900  1.0000  0.5500
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.5204]
_cell_length_b [6.6240]
_cell_length_c [8.0397]
_cell_angle_alpha [86.1789]
_cell_angle_beta [89.8537]
_cell_angle_gamma [89.3301]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [PrPS4]
_chemical_formula_sum '[Pr2 P2 S8]'
_cell_volume [346.4493]
_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  0.2542  0.7869  0.9421  1.0
  P  P1  2  0.2507  0.2934  0.8081  1.0
  S  S2  2  0.0026  0.1101  0.7720  1.0
  S  S3  2  0.2490  0.5475  0.6591  1.0
  S  S4  2  0.2532  0.3535  0.0593  1.0
  S  S5  2  0.4996  0.1063  0.7694  1.0
]