data_[Cd1Te1Au1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cd  1.6900  1.5500  1.0900
  Te  2.1000  1.4000  1.2933
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.2290]
_cell_length_b [4.3639]
_cell_length_c [4.4291]
_cell_angle_alpha [76.9739]
_cell_angle_beta [89.5148]
_cell_angle_gamma [82.1329]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CdTeAu]
_chemical_formula_sum '[Cd1 Te1 Au1]'
_cell_volume [78.8635]
_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
[
  Cd  Cd0  1  0.1587  0.0953  0.8447  1
  Te  Te1  1  0.6275  0.3271  0.2406  1
  Au  Au2  1  0.7100  0.7296  0.6531  1
]