data_[Pr4Tl6In2S12]
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
  In  1.7800  1.5500  0.9400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.1579]
_cell_length_b [12.3580]
_cell_length_c [7.8977]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.6748]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Pr2Tl3InS6]
_chemical_formula_sum '[Pr4 Tl6 In2 S12]'
_cell_volume [665.6329]
_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  4  0.0000  0.3339  0.0000  1.0
  Tl  Tl1  4  0.0000  0.1695  0.5000  1.0
  Tl  Tl2  2  0.0000  0.5000  0.5000  1.0
  In  In3  2  0.0000  0.0000  0.0000  1.0
  S  S4  8  0.2240  0.1571  0.1994  1.0
  S  S5  4  0.2488  0.0000  0.7917  1.0
]