data_[Tl12In4Te12]
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/m]
_cell_length_a [9.6214]
_cell_length_b [14.6193]
_cell_length_c [8.1299]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.9682]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tl3InTe3]
_chemical_formula_sum '[Tl12 In4 Te12]'
_cell_volume [1129.5574]
_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  0.1734  0.5000  1.0
  Tl  Tl1  4  0.0000  0.2314  0.0000  1.0
  Tl  Tl2  4  0.1040  0.5000  0.3636  1.0
  In  In3  4  0.1849  0.0000  0.1470  1.0
  Te  Te4  8  0.1885  0.3418  0.7148  1.0
  Te  Te5  4  0.1046  0.0000  0.7926  1.0
]