data_[Tl12Te4Se12]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.3131]
_cell_length_b [11.9612]
_cell_length_c [8.0599]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.4532]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tl3TeSe3]
_chemical_formula_sum '[Tl12 Te4 Se12]'
_cell_volume [993.9234]
_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
[
  Tl  Tl0  4  0.0000  0.1643  0.5000  1.0
  Tl  Tl1  4  0.0000  0.1836  0.0000  1.0
  Tl  Tl2  4  0.1393  0.5000  0.6298  1.0
  Te  Te3  4  0.2182  0.5000  0.1385  1.0
  Se  Se4  8  0.2149  0.3302  0.3255  1.0
  Se  Se5  4  0.0899  0.0000  0.2427  1.0
]