data_[Tl1Bi2Au1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Bi  2.0200  1.6000  1.0350
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [3.3842]
_cell_length_b [6.4427]
_cell_length_c [6.4482]
_cell_angle_alpha [61.2407]
_cell_angle_beta [85.5548]
_cell_angle_gamma [78.9369]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [TlBi2Au]
_chemical_formula_sum '[Tl1 Bi2 Au1]'
_cell_volume [120.9404]
_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  0.0000  1.0
  Bi  Bi1  2  0.4789  0.7123  0.5752  1.0
  Au  Au2  1  0.0000  0.5000  0.0000  1.0
]