data_[Ca2Cu2Ge4Au2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Cu  1.9000  1.3500  0.8200
  Ge  2.0100  1.2500  0.7700
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [I-4m2]
_cell_length_a [4.3014]
_cell_length_b [4.3014]
_cell_length_c [10.5487]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [119]
_chemical_formula_structural [CaCuGe2Au]
_chemical_formula_sum '[Ca2 Cu2 Ge4 Au2]'
_cell_volume [195.1772]
_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
  Cu  Cu1  2  0.0000  0.5000  0.7500  1
  Ge  Ge2  4  0.0000  0.0000  0.3831  1
  Au  Au3  2  0.0000  0.5000  0.2500  1
]