data_[Pr12Zn4S24]
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
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [11.3735]
_cell_length_b [14.1019]
_cell_length_c [6.3773]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Pr3ZnS6]
_chemical_formula_sum '[Pr12 Zn4 S24]'
_cell_volume [1022.8511]
_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  8  0.1784  0.1072  0.5226  1
  Pr  Pr1  4  0.0000  0.3841  0.5989  1
  Zn  Zn2  4  0.0000  0.1945  0.9718  1
  S  S3  8  0.1598  0.4836  0.3081  1
  S  S4  8  0.1656  0.2624  0.8093  1
  S  S5  4  0.0000  0.0366  0.8341  1
  S  S6  4  0.0000  0.2192  0.3297  1
]