data_[Tl12In8Te16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  In  1.7800  1.5500  0.9400
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [15.5374]
_cell_length_b [12.0384]
_cell_length_c [7.1355]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.3906]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Tl3(InTe2)2]
_chemical_formula_sum '[Tl12 In8 Te16]'
_cell_volume [1328.7600]
_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  0.1110  0.1201  0.4522  1.0
  Tl  Tl1  4  0.0000  0.3935  0.7500  1.0
  In  In2  8  0.2036  0.3780  0.0821  1.0
  Te  Te3  8  0.1140  0.1708  0.9600  1.0
  Te  Te4  8  0.1713  0.3930  0.4768  1.0
]