data_[Tl14Se6I2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Se  2.5500  1.1500  1.0133
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.5663]
_cell_length_b [10.7910]
_cell_length_c [7.5688]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.3525]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tl7Se3I]
_chemical_formula_sum '[Tl14 Se6 I2]'
_cell_volume [779.0794]
_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  8  0.1821  0.2070  0.6972  1
  Tl  Tl1  4  0.1691  0.0000  0.1786  1
  Tl  Tl2  2  0.0000  0.5000  0.0000  1
  Se  Se3  4  0.0000  0.2114  0.0000  1
  Se  Se4  2  0.0000  0.0000  0.5000  1
  I  I5  2  0.0000  0.5000  0.5000  1
]