data_[Pr12Zn2S4I6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Zn  1.6500  1.3500  0.8800
  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 [7.2474]
_cell_length_b [12.4950]
_cell_length_c [8.3838]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.4813]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Pr6ZnS2I3]
_chemical_formula_sum '[Pr12 Zn2 S4 I6]'
_cell_volume [728.0154]
_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  0.2385  0.1735  0.1958  1.0
  Pr  Pr1  4  0.2179  0.5000  0.1924  1.0
  Zn  Zn2  2  0.0000  0.0000  0.0000  1.0
  S  S3  4  0.0000  0.3322  0.0000  1.0
  I  I4  4  0.0000  0.1630  0.5000  1.0
  I  I5  2  0.0000  0.5000  0.5000  1.0
]