data_[Tl4Ni2Au2I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Ni  1.9100  1.3500  0.7400
  Au  2.5400  1.3500  1.0700
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.6748]
_cell_length_b [8.9173]
_cell_length_c [13.2936]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.3619]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Tl2NiAuI6]
_chemical_formula_sum '[Tl4 Ni2 Au2 I12]'
_cell_volume [751.0209]
_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  0.2880  0.6162  0.7527  1.0
  Ni  Ni1  2  0.0000  0.0000  0.5000  1.0
  Au  Au2  2  0.5000  0.0000  0.0000  1.0
  I  I3  4  0.1535  0.0173  0.7323  1.0
  I  I4  4  0.2498  0.1697  0.0352  1.0
  I  I5  4  0.3115  0.6541  0.0389  1.0
]