data_[Ca4Ag12Au8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ag  1.9300  1.6000  1.0867
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.1726]
_cell_length_b [4.5364]
_cell_length_c [9.1660]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.7722]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CaAg3Au2]
_chemical_formula_sum '[Ca4 Ag12 Au8]'
_cell_volume [495.5020]
_cell_formula_units_Z [4]
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  0.1327  0.0000  0.0066  1.0
  Ag  Ag1  4  0.0578  0.0000  0.3909  1.0
  Ag  Ag2  4  0.0797  0.5000  0.6965  1.0
  Ag  Ag3  4  0.2203  0.5000  0.5604  1.0
  Au  Au4  4  0.0674  0.5000  0.1836  1.0
  Au  Au5  4  0.2132  0.0000  0.7555  1.0
]