data_[Tl6Au6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [13.4564]
_cell_length_b [4.0946]
_cell_length_c [6.1651]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.9911]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [TlAu]
_chemical_formula_sum '[Tl6 Au6]'
_cell_volume [305.3311]
_cell_formula_units_Z [6]
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  0.0174  0.0000  0.3994  1.0
  Tl  Tl1  2  0.1751  0.5000  0.0609  1.0
  Tl  Tl2  2  0.2406  0.5000  0.6226  1.0
  Au  Au3  2  0.3636  0.0000  0.0242  1.0
  Au  Au4  2  0.3773  0.0000  0.5079  1.0
  Au  Au5  2  0.4927  0.5000  0.8850  1.0
]