data_[Cu1Si2Au1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  Si  1.9000  1.1000  0.5400
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [3.9268]
_cell_length_b [4.1250]
_cell_length_c [4.4576]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.8018]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [CuSi2Au]
_chemical_formula_sum '[Cu1 Si2 Au1]'
_cell_volume [69.8081]
_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
[
  Si  Si0  2  0.3122  0.0000  0.1679  1.0
  Cu  Cu1  1  0.0000  0.5000  0.0000  1.0
  Au  Au2  1  0.5000  0.5000  0.5000  1.0
]