data_[Ba20Si4Ge8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Si  1.9000  1.1000  0.5400
  Ge  2.0100  1.2500  0.7700
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [8.5709]
_cell_length_b [8.5709]
_cell_length_c [16.7607]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Ba5SiGe2]
_chemical_formula_sum '[Ba20 Si4 Ge8]'
_cell_volume [1231.2355]
_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
[
  Ba  Ba0  16  0.1815  0.3185  0.6435  1
  Ba  Ba1  4  0.0000  0.0000  0.0000  1
  Si  Si2  4  0.0000  0.0000  0.2500  1
  Ge  Ge3  8  0.1071  0.6071  0.5000  1
]