data_[Pr4As4S12]
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 [Pnma]
_cell_length_a [7.9121]
_cell_length_b [3.9929]
_cell_length_c [13.5186]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [PrAsS3]
_chemical_formula_sum '[Pr4 As4 S12]'
_cell_volume [427.0806]
_cell_formula_units_Z [4]
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  4  0.0946  0.2500  0.8366  1
  As  As1  4  0.1519  0.7500  0.5668  1
  S  S2  4  0.0211  0.7500  0.3702  1
  S  S3  4  0.1564  0.7500  0.9949  1
  S  S4  4  0.1872  0.2500  0.2129  1
]