data_[Cu4Sn12Au4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  Sn  1.9600  1.4500  0.8300
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.1151]
_cell_length_b [4.0565]
_cell_length_c [7.7589]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.6185]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CuSn3Au]
_chemical_formula_sum '[Cu4 Sn12 Au4]'
_cell_volume [444.2292]
_cell_formula_units_Z [4]
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
[
  Cu  Cu0  4  0.2034  0.0000  0.0627  1.0
  Sn  Sn1  4  0.0533  0.0000  0.2906  1.0
  Sn  Sn2  4  0.0962  0.5000  0.9200  1.0
  Sn  Sn3  4  0.2424  0.0000  0.6942  1.0
  Au  Au4  4  0.1039  0.5000  0.5476  1.0
]