data_[Ca20In8Ge8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  In  1.7800  1.5500  0.9400
  Ge  2.0100  1.2500  0.7700
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [17.3555]
_cell_length_b [7.7575]
_cell_length_c [7.7229]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Ca5(InGe)2]
_chemical_formula_sum '[Ca20 In8 Ge8]'
_cell_volume [1039.7759]
_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  0.1226  0.1798  0.3217  1
  Ca  Ca1  4  0.0000  0.0000  0.0000  1
  In  In2  8  0.2216  0.0000  0.0000  1
  Ge  Ge3  8  0.0000  0.1170  0.6177  1
]