data_[Ca4Zn2Au6]
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 [10.8539]
_cell_length_b [4.5868]
_cell_length_c [7.2103]
_cell_angle_alpha [90.0000]
_cell_angle_beta [131.6339]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Ca2ZnAu3]
_chemical_formula_sum '[Ca4 Zn2 Au6]'
_cell_volume [268.2902]
_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  0.0467  0.0000  0.7930  1
  Ca  Ca1  2  0.4586  0.5000  0.1992  1
  Zn  Zn2  2  0.3323  0.0000  0.3977  1
  Au  Au3  2  0.1393  0.5000  0.6047  1
  Au  Au4  2  0.1810  0.5000  0.2162  1
  Au  Au5  2  0.3421  0.0000  0.7892  1
]