data_[Tl10Te2S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Te  2.1000  1.4000  1.2933
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.0653]
_cell_length_b [12.2432]
_cell_length_c [7.6031]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.2506]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tl5TeS6]
_chemical_formula_sum '[Tl10 Te2 S12]'
_cell_volume [628.1032]
_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  0.1717  0.5000  1.0
  Tl  Tl1  4  0.0000  0.3343  0.0000  1.0
  Tl  Tl2  2  0.0000  0.5000  0.5000  1.0
  Te  Te3  2  0.0000  0.0000  0.0000  1.0
  S  S4  8  0.2280  0.1572  0.2097  1.0
  S  S5  4  0.2410  0.0000  0.7791  1.0
]