data_[Ca20Ge12]
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 [I4/mcm]
_cell_length_a [7.7318]
_cell_length_b [7.7318]
_cell_length_c [14.8780]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Ca5Ge3]
_chemical_formula_sum '[Ca20 Ge12]'
_cell_volume [889.4258]
_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  16  0.1782  0.3218  0.1400  1.0
  Ca  Ca1  4  0.0000  0.0000  0.0000  1.0
  Ge  Ge2  8  0.1184  0.3816  0.5000  1.0
  Ge  Ge3  4  0.0000  0.0000  0.2500  1.0
]