data_[Cd5Au1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cd  1.6900  1.5500  1.0900
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [P31m]
_cell_length_a [5.0572]
_cell_length_b [5.0572]
_cell_length_c [17.9581]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [157]
_chemical_formula_structural [Cd5Au]
_chemical_formula_sum '[Cd5 Au1]'
_cell_volume [397.7554]
_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  3  0.0000  0.3333  0.5803  1
  Cd  Cd1  2  0.3333  0.6667  0.4156  1
  Au  Au2  1  0.0000  0.0000  0.4278  1
]