data_[Al2Fe28Ge2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  Fe  1.8300  1.4000  0.8525
  Ge  2.0100  1.2500  0.7700
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [5.8323]
_cell_length_b [8.0120]
_cell_length_c [8.0143]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [AlFe14Ge]
_chemical_formula_sum '[Al2 Fe28 Ge2]'
_cell_volume [374.4929]
_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
[
  Al  Al0  2  0.0000  0.0000  0.5000  1
  Fe  Fe1  8  0.0000  0.2482  0.2517  1
  Fe  Fe2  8  0.2486  0.5000  0.2452  1
  Fe  Fe3  4  0.2500  0.2500  0.0000  1
  Fe  Fe4  4  0.2500  0.2500  0.5000  1
  Fe  Fe5  2  0.0000  0.0000  0.0000  1
  Fe  Fe6  2  0.0000  0.5000  0.0000  1
  Ge  Ge7  2  0.0000  0.5000  0.5000  1
]