data_[Ca16Cu4Au2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Cu  1.9000  1.3500  0.8200
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [8.9204]
_cell_length_b [13.3622]
_cell_length_c [6.3050]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.3221]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Ca8Cu2Au]
_chemical_formula_sum '[Ca16 Cu4 Au2]'
_cell_volume [713.4284]
_cell_formula_units_Z [2]
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
[
  Ca  Ca0  4  0.2099  0.1305  0.5746  1
  Ca  Ca1  4  0.2943  0.3678  0.3742  1
  Ca  Ca2  4  0.4987  0.2855  0.9778  1
  Ca  Ca3  2  0.1432  0.5000  0.7996  1
  Ca  Ca4  2  0.3649  0.0000  0.1752  1
  Cu  Cu5  4  0.0085  0.3119  0.4985  1
  Au  Au6  2  0.0031  0.0000  0.1745  1
]