data_[Ca4Cu36Ge16]
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
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [8.2820]
_cell_length_b [8.2820]
_cell_length_c [11.9374]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [CaCu9Ge4]
_chemical_formula_sum '[Ca4 Cu36 Ge16]'
_cell_volume [818.8120]
_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  0.0000  0.0000  0.2500  1
  Cu  Cu1  16  0.0626  0.2018  0.0000  1
  Cu  Cu2  16  0.1183  0.3817  0.8211  1
  Cu  Cu3  4  0.0000  0.5000  0.0000  1
  Ge  Ge4  16  0.1793  0.3207  0.6226  1
]