data_[Tl4Cu2Bi2I12]
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
  Bi  2.0200  1.6000  1.0350
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.2950]
_cell_length_b [8.7850]
_cell_length_c [13.3596]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.8497]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Tl2CuBiI6]
_chemical_formula_sum '[Tl4 Cu2 Bi2 I12]'
_cell_volume [789.0970]
_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  0.2864  0.5933  0.7554  1.0
  Cu  Cu1  2  0.0000  0.0000  0.5000  1.0
  Bi  Bi2  2  0.5000  0.0000  0.0000  1.0
  I  I3  4  0.1175  0.5242  0.2246  1.0
  I  I4  4  0.2500  0.1946  0.0556  1.0
  I  I5  4  0.3541  0.7015  0.0472  1.0
]