data_[Tl2Cu2I6]
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/m]
_cell_length_a [8.5376]
_cell_length_b [4.1631]
_cell_length_c [10.8458]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.0623]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [TlCuI3]
_chemical_formula_sum '[Tl2 Cu2 I6]'
_cell_volume [378.3285]
_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  2  0.1987  0.2500  0.2893  1.0
  Cu  Cu1  2  0.3008  0.2500  0.7066  1.0
  I  I2  2  0.0897  0.2500  0.8470  1.0
  I  I3  2  0.2616  0.7500  0.5564  1.0
  I  I4  2  0.4195  0.7500  0.1540  1.0
]