data_[Pr12Tl4S24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Tl  1.6200  1.9000  1.3325
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [11.1477]
_cell_length_b [13.9491]
_cell_length_c [6.8792]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Pr3TlS6]
_chemical_formula_sum '[Pr12 Tl4 S24]'
_cell_volume [1069.7136]
_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  0.1869  0.0986  0.9819  1.0
  Pr  Pr1  4  0.0000  0.4030  0.8957  1.0
  Tl  Tl2  4  0.0000  0.1991  0.5058  1.0
  S  S3  8  0.1616  0.4723  0.1878  1.0
  S  S4  8  0.1722  0.2690  0.7121  1.0
  S  S5  4  0.0000  0.0309  0.6777  1.0
  S  S6  4  0.0000  0.2208  0.1425  1.0
]