data_[Tl1As1Au2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  As  2.1800  1.1500  0.6600
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [4.7583]
_cell_length_b [4.6542]
_cell_length_c [4.8090]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.9315]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [TlAsAu2]
_chemical_formula_sum '[Tl1 As1 Au2]'
_cell_volume [106.4394]
_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  0.4949  0.0000  0.5522  1.0
  As  As1  1  0.8975  0.5000  0.2093  1.0
  Au  Au2  1  0.0249  0.0000  0.0393  1.0
  Au  Au3  1  0.0827  0.5000  0.6992  1.0
]