data_[Ca4Zn2Au2]
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 [P2_1/m]
_cell_length_a [5.9893]
_cell_length_b [4.5609]
_cell_length_c [8.2003]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.7114]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Ca2ZnAu]
_chemical_formula_sum '[Ca4 Zn2 Au2]'
_cell_volume [209.5314]
_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  0.2078  0.7500  0.4310  1.0
  Ca  Ca1  2  0.2189  0.7500  0.9256  1.0
  Zn  Zn2  2  0.3567  0.2500  0.2162  1.0
  Au  Au3  2  0.3665  0.2500  0.7146  1.0
]