data_[Pr4Tl4Fe4S12]
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
  Fe  1.8300  1.4000  0.8525
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.9469]
_cell_length_b [4.0820]
_cell_length_c [14.2497]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [PrTlFeS3]
_chemical_formula_sum '[Pr4 Tl4 Fe4 S12]'
_cell_volume [636.7572]
_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  4  0.0078  0.2500  0.7461  1
  Tl  Tl1  4  0.2353  0.7500  0.0013  1
  Fe  Fe2  4  0.2417  0.2500  0.2220  1
  S  S3  4  0.0714  0.2500  0.1280  1
  S  S4  4  0.0930  0.7500  0.6235  1
  S  S5  4  0.2436  0.7500  0.3097  1
]