data_[Tl6Te2I14]
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 [12.8455]
_cell_length_b [10.6232]
_cell_length_c [9.0751]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.9149]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Tl3TeI7]
_chemical_formula_sum '[Tl6 Te2 I14]'
_cell_volume [1062.4544]
_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  4  0.0043  0.2047  0.4916  1
  Tl  Tl1  2  0.4902  0.0000  0.9165  1
  Te  Te2  2  0.4844  0.5000  0.9738  1
  I  I3  4  0.1274  0.2042  0.2187  1
  I  I4  4  0.3384  0.3015  0.7110  1
  I  I5  2  0.1657  0.0000  0.8601  1
  I  I6  2  0.3147  0.5000  0.1062  1
  I  I7  2  0.4797  0.0000  0.5509  1
]