data_[Tl12Si8Te16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Si  1.9000  1.1000  0.5400
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [16.6032]
_cell_length_b [9.1851]
_cell_length_c [8.5130]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.4804]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Tl3(SiTe2)2]
_chemical_formula_sum '[Tl12 Si8 Te16]'
_cell_volume [1295.8588]
_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  0.1262  0.1215  0.3738  1
  Tl  Tl1  4  0.0000  0.4884  0.2500  1
  Si  Si2  8  0.1990  0.3420  0.0111  1
  Te  Te3  8  0.0626  0.2265  0.9823  1
  Te  Te4  8  0.2267  0.4482  0.3106  1
]