data_[Fe8Ge8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Fe  1.8300  1.4000  0.8525
  Ge  2.0100  1.2500  0.7700
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.8762]
_cell_length_b [3.9223]
_cell_length_c [4.8917]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.0231]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [FeGe]
_chemical_formula_sum '[Fe8 Ge8]'
_cell_volume [221.0748]
_cell_formula_units_Z [8]
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
[
  Fe  Fe0  4  0.2050  0.0000  0.3600  1.0
  Fe  Fe1  2  0.0000  0.0000  0.0000  1.0
  Fe  Fe2  2  0.0000  0.0000  0.5000  1.0
  Ge  Ge3  4  0.0698  0.5000  0.2999  1.0
  Ge  Ge4  4  0.1841  0.0000  0.8436  1.0
]