data_[Tl1Cu2Ir1Cl8]
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
  Ir  2.2000  1.3500  0.7650
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.0635]
_cell_length_b [7.0921]
_cell_length_c [8.4169]
_cell_angle_alpha [65.2149]
_cell_angle_beta [89.2603]
_cell_angle_gamma [82.5534]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [TlCu2IrCl8]
_chemical_formula_sum '[Tl1 Cu2 Ir1 Cl8]'
_cell_volume [325.4952]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.5000  1.0
  Cu  Cu1  2  0.4979  0.3249  0.6897  1.0
  Ir  Ir2  1  0.0000  0.0000  0.0000  1.0
  Cl  Cl3  2  0.1400  0.2137  0.7314  1.0
  Cl  Cl4  2  0.1662  0.1715  0.1408  1.0
  Cl  Cl5  2  0.3205  0.7505  0.0578  1.0
  Cl  Cl6  2  0.4190  0.6959  0.5659  1.0
]