data_[Ca16Zn2Au4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Zn  1.6500  1.3500  0.8800
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [9.2504]
_cell_length_b [13.5581]
_cell_length_c [5.9979]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.0773]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Ca8ZnAu2]
_chemical_formula_sum '[Ca16 Zn2 Au4]'
_cell_volume [722.8273]
_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  0.1975  0.1304  0.6073  1
  Ca  Ca1  4  0.2966  0.3700  0.4231  1
  Ca  Ca2  4  0.4982  0.2693  0.0111  1
  Ca  Ca3  2  0.1273  0.5000  0.8190  1
  Ca  Ca4  2  0.3660  0.0000  0.1982  1
  Zn  Zn5  2  0.4971  0.5000  0.8848  1
  Au  Au6  4  0.4955  0.1862  0.5077  1
]