data_[Pr12C2S4I6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  C  2.5500  0.7000  0.3000
  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 [7.1550]
_cell_length_b [12.4029]
_cell_length_c [8.0951]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.1426]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Pr6CS2I3]
_chemical_formula_sum '[Pr12 C2 S4 I6]'
_cell_volume [686.4628]
_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  8  0.2142  0.1541  0.1792  1.0
  Pr  Pr1  4  0.2487  0.0000  0.8198  1.0
  C  C2  2  0.0000  0.0000  0.0000  1.0
  S  S3  4  0.0000  0.3333  0.0000  1.0
  I  I4  4  0.0000  0.1689  0.5000  1.0
  I  I5  2  0.0000  0.5000  0.5000  1.0
]