data_[Ca8Ni20Ge12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ni  1.9100  1.3500  0.7400
  Ge  2.0100  1.2500  0.7700
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [9.6183]
_cell_length_b [11.5031]
_cell_length_c [5.7669]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [Ca2Ni5Ge3]
_chemical_formula_sum '[Ca8 Ni20 Ge12]'
_cell_volume [638.0436]
_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  8  0.2464  0.1273  0.5000  1.0
  Ni  Ni1  8  0.0000  0.2615  0.2500  1.0
  Ni  Ni2  8  0.1232  0.1249  0.0000  1.0
  Ni  Ni3  4  0.0000  0.5000  0.2500  1.0
  Ge  Ge4  8  0.1332  0.3776  0.5000  1.0
  Ge  Ge5  4  0.0000  0.0000  0.2500  1.0
]