data_[Tl2Fe1Au1Cl6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Fe  1.8300  1.4000  0.8525
  Au  2.5400  1.3500  1.0700
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.7385]
_cell_length_b [7.1439]
_cell_length_c [7.3100]
_cell_angle_alpha [60.8949]
_cell_angle_beta [69.2024]
_cell_angle_gamma [85.6171]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Tl2FeAuCl6]
_chemical_formula_sum '[Tl2 Fe1 Au1 Cl6]'
_cell_volume [285.4248]
_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  2  0.2493  0.2245  0.1871  1.0
  Fe  Fe1  1  0.5000  0.5000  0.5000  1.0
  Au  Au2  1  0.0000  0.0000  0.0000  1.0
  Cl  Cl3  2  0.2238  0.5957  0.7263  1.0
  Cl  Cl4  2  0.3097  0.1175  0.6858  1.0
  Cl  Cl5  2  0.3353  0.6273  0.2282  1.0
]