data_[Pr10Tl2S16]
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 [I-4]
_cell_length_a [8.7913]
_cell_length_b [8.7913]
_cell_length_c [8.6824]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [Pr5TlS8]
_chemical_formula_sum '[Pr10 Tl2 S16]'
_cell_volume [671.0455]
_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  0.1341  0.2472  0.1207  1.0
  Pr  Pr1  2  0.0000  0.0000  0.5000  1.0
  Tl  Tl2  2  0.0000  0.5000  0.7500  1.0
  S  S3  8  0.0746  0.3169  0.4372  1.0
  S  S4  8  0.0796  0.1614  0.8015  1.0
]