data_[Tl16Te4Se12]
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/c]
_cell_length_a [12.9831]
_cell_length_b [6.3853]
_cell_length_c [13.6782]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.5787]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Tl4TeSe3]
_chemical_formula_sum '[Tl16 Te4 Se12]'
_cell_volume [1068.3767]
_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  8  0.0620  0.2213  0.9671  1
  Tl  Tl1  8  0.2385  0.5715  0.1531  1
  Te  Te2  4  0.0000  0.4511  0.2500  1
  Se  Se3  8  0.2162  0.4498  0.8742  1
  Se  Se4  4  0.0000  0.0369  0.2500  1
]