data_[Tl10P2S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  P  2.1900  1.0000  0.5500
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.2244]
_cell_length_b [13.5843]
_cell_length_c [7.4496]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.8352]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tl5PS6]
_chemical_formula_sum '[Tl10 P2 S12]'
_cell_volume [663.4834]
_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
[
  Tl  Tl0  4  0.0000  0.1611  0.5000  1
  Tl  Tl1  4  0.0000  0.3403  0.0000  1
  Tl  Tl2  2  0.0000  0.5000  0.5000  1
  P  P3  2  0.0000  0.0000  0.0000  1
  S  S4  8  0.1858  0.8850  0.1896  1
  S  S5  4  0.2181  0.5000  0.3029  1
]