data_[Ca4Ge8Au12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ge  2.0100  1.2500  0.7700
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.1879]
_cell_length_b [4.5850]
_cell_length_c [6.8666]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.7275]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CaGe2Au3]
_chemical_formula_sum '[Ca4 Ge8 Au12]'
_cell_volume [485.4515]
_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  0.1240  0.0000  0.1853  1.0
  Ge  Ge1  4  0.0102  0.5000  0.8076  1.0
  Ge  Ge2  4  0.2267  0.0000  0.6695  1.0
  Au  Au3  4  0.0630  0.0000  0.7067  1.0
  Au  Au4  4  0.1411  0.5000  0.5104  1.0
  Au  Au5  4  0.1872  0.5000  0.9512  1.0
]