data_[Pr2S12I4]
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
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.0406]
_cell_length_b [14.9143]
_cell_length_c [4.6920]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.7297]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Pr(S3I)2]
_chemical_formula_sum '[Pr2 S12 I4]'
_cell_volume [630.4860]
_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  0.0000  0.0000  0.0000  1
  S  S1  8  0.1222  0.3890  0.0354  1
  S  S2  4  0.1807  0.5000  0.8086  1
  I  I3  4  0.0000  0.1438  0.5000  1
]