data_[Ca16Cd4Au2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Cd  1.6900  1.5500  1.0900
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [19.2966]
_cell_length_b [5.3343]
_cell_length_c [7.4414]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.4680]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca8Cd2Au]
_chemical_formula_sum '[Ca16 Cd4 Au2]'
_cell_volume [734.5518]
_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  0.0250  0.0000  0.7894  1.0
  Ca  Ca1  4  0.0934  0.5000  0.4356  1.0
  Ca  Ca2  4  0.1562  0.5000  0.9639  1.0
  Ca  Ca3  4  0.2073  0.0000  0.3050  1.0
  Cd  Cd4  4  0.1832  0.0000  0.7161  1.0
  Au  Au5  2  0.0000  0.5000  0.0000  1.0
]