data_[Pr2As2S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  As  2.1800  1.1500  0.6600
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.8876]
_cell_length_b [9.1107]
_cell_length_c [6.0252]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.9593]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [PrAsS4]
_chemical_formula_sum '[Pr2 As2 S8]'
_cell_volume [317.3000]
_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  0.3692  0.2500  0.3209  1.0
  As  As1  2  0.1156  0.7500  0.1738  1.0
  S  S2  4  0.2981  0.5685  0.3814  1.0
  S  S3  2  0.1485  0.7500  0.8207  1.0
  S  S4  2  0.2544  0.2500  0.8245  1.0
]