data_[Tl2Pb10S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Pb  2.3300  1.8000  1.1225
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.3284]
_cell_length_b [12.7138]
_cell_length_c [7.3113]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.3272]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TlPb5S6]
_chemical_formula_sum '[Tl2 Pb10 S12]'
_cell_volume [642.8136]
_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  2  0.0000  0.0000  0.0000  1
  Pb  Pb1  4  0.0000  0.1684  0.5000  1
  Pb  Pb2  4  0.0000  0.3338  0.0000  1
  Pb  Pb3  2  0.0000  0.5000  0.5000  1
  S  S4  8  0.2448  0.3301  0.7450  1
  S  S5  4  0.2437  0.5000  0.2509  1
]