data_[Tl6Te6I2]
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
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [14.7738]
_cell_length_b [5.3131]
_cell_length_c [20.0557]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Tl3Te3I]
_chemical_formula_sum '[Tl6 Te6 I2]'
_cell_volume [1574.2733]
_cell_formula_units_Z [2]
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  2  0.0277  0.5000  0.5721  1
  Tl  Tl1  2  0.3000  0.5000  0.5953  1
  Tl  Tl2  2  0.3489  0.5000  0.3796  1
  Te  Te3  2  0.0119  0.0000  0.6316  1
  Te  Te4  2  0.0724  0.0000  0.3929  1
  Te  Te5  2  0.1251  0.5000  0.4396  1
  I  I6  2  0.3366  0.0000  0.4889  1
]