data_[Ba8Cu6Ge40]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Cu  1.9000  1.3500  0.8200
  Ge  2.0100  1.2500  0.7700
]
_symmetry_space_group_name_H-M [Pm-3n]
_cell_length_a [10.7764]
_cell_length_b [10.7764]
_cell_length_c [10.7764]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [223]
_chemical_formula_structural [Ba4Cu3Ge20]
_chemical_formula_sum '[Ba8 Cu6 Ge40]'
_cell_volume [1251.4848]
_cell_formula_units_Z [2]
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  6  0.0000  0.5000  0.2500  1
  Ba  Ba1  2  0.0000  0.0000  0.0000  1
  Cu  Cu2  6  0.0000  0.2500  0.5000  1
  Ge  Ge3  24  0.0000  0.1195  0.3168  1
  Ge  Ge4  16  0.1830  0.1830  0.1830  1
]