data_[Al1Fe6Ge1]
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 [P-6m2]
_cell_length_a [5.1621]
_cell_length_b [5.1621]
_cell_length_c [4.1975]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [AlFe6Ge]
_chemical_formula_sum '[Al1 Fe6 Ge1]'
_cell_volume [96.8656]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.0000  1.0
  Fe  Fe1  3  0.3439  0.1719  0.5000  1.0
  Fe  Fe2  3  0.5057  0.0114  0.0000  1.0
  Ge  Ge3  1  0.3333  0.6667  0.5000  1.0
]