data_[Ca2Zn22Au2]
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 [C2/m]
_cell_length_a [5.3190]
_cell_length_b [12.7623]
_cell_length_c [6.8311]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.2015]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CaZn11Au]
_chemical_formula_sum '[Ca2 Zn22 Au2]'
_cell_volume [429.3291]
_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  2  0.0000  0.0000  0.0000  1
  Zn  Zn1  8  0.1011  0.6115  0.2158  1
  Zn  Zn2  8  0.1818  0.1788  0.3529  1
  Zn  Zn3  4  0.2500  0.2500  0.0000  1
  Zn  Zn4  2  0.0000  0.5000  0.5000  1
  Au  Au5  2  0.0000  0.0000  0.5000  1
]