data_[Tl4Cu4Se2I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Cu  1.9000  1.3500  0.8200
  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 [15.4798]
_cell_length_b [7.8931]
_cell_length_c [6.9527]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.2929]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tl2Cu2SeI6]
_chemical_formula_sum '[Tl4 Cu4 Se2 I12]'
_cell_volume [826.7488]
_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  0.2282  0.5000  0.2227  1.0
  Cu  Cu1  4  0.0265  0.0000  0.2029  1.0
  Se  Se2  2  0.0000  0.5000  0.5000  1.0
  I  I3  8  0.0762  0.2511  0.7836  1.0
  I  I4  4  0.1931  0.0000  0.2789  1.0
]