data_[Ca20Ge8]
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
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [7.7007]
_cell_length_b [15.3992]
_cell_length_c [6.8631]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [Ca5Ge2]
_chemical_formula_sum '[Ca20 Ge8]'
_cell_volume [813.8637]
_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  0.0000  0.2686  0.2500  1
  Ca  Ca1  8  0.1467  0.0813  0.5000  1
  Ca  Ca2  4  0.0000  0.5000  0.2500  1
  Ge  Ge3  8  0.2394  0.1210  0.0000  1
]