data_[Tl6Cu2I12]
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
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.1907]
_cell_length_b [8.5423]
_cell_length_c [13.4273]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.6355]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Tl3CuI6]
_chemical_formula_sum '[Tl6 Cu2 I12]'
_cell_volume [791.1463]
_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  0.2965  0.5861  0.2653  1.0
  Tl  Tl1  2  0.5000  0.0000  0.5000  1.0
  Cu  Cu2  2  0.0000  0.0000  0.0000  1.0
  I  I3  4  0.1220  0.5195  0.7239  1.0
  I  I4  4  0.2503  0.2098  0.5547  1.0
  I  I5  4  0.3287  0.6992  0.5407  1.0
]