data_[Ca8Cu8Au4]
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 [C2/m]
_cell_length_a [10.6828]
_cell_length_b [4.3633]
_cell_length_c [10.8273]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.3454]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca2Cu2Au]
_chemical_formula_sum '[Ca8 Cu8 Au4]'
_cell_volume [448.2881]
_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
[
  Ca  Ca0  4  0.0175  0.5000  0.3397  1.0
  Ca  Ca1  4  0.1952  0.5000  0.1155  1.0
  Cu  Cu2  4  0.0154  0.0000  0.8946  1.0
  Cu  Cu3  4  0.1301  0.0000  0.5536  1.0
  Au  Au4  4  0.2226  0.0000  0.3389  1.0
]