data_[Tl4Cu4Ir2Se8]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.8658]
_cell_length_b [3.9003]
_cell_length_c [7.5722]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.9115]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tl2Cu2IrSe4]
_chemical_formula_sum '[Tl4 Cu4 Ir2 Se8]'
_cell_volume [404.4119]
_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  0.1313  0.0000  0.5507  1.0
  Cu  Cu1  4  0.1969  0.5000  0.9936  1.0
  Ir  Ir2  2  0.0000  0.0000  0.0000  1.0
  Se  Se3  4  0.0185  0.5000  0.7998  1.0
  Se  Se4  4  0.1841  0.0000  0.1738  1.0
]