data_[Pr2Ti2Tl2S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Ti  1.5400  1.4000  0.8517
  Tl  1.6200  1.9000  1.3325
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.8475]
_cell_length_b [6.6847]
_cell_length_c [8.8745]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.5414]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [PrTiTlS4]
_chemical_formula_sum '[Pr2 Ti2 Tl2 S8]'
_cell_volume [387.3289]
_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  2  0.2243  0.2500  0.5530  1
  Ti  Ti1  2  0.2256  0.7500  0.3204  1
  Tl  Tl2  2  0.2846  0.2500  0.0680  1
  S  S3  4  0.0002  0.5066  0.7142  1
  S  S4  2  0.4236  0.7500  0.5727  1
  S  S5  2  0.4303  0.7500  0.1633  1
]