data_[Nb1Fe6Ge6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  Fe  1.8300  1.4000  0.8525
  Ge  2.0100  1.2500  0.7700
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [5.0350]
_cell_length_b [5.0350]
_cell_length_c [8.0829]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [Nb(FeGe)6]
_chemical_formula_sum '[Nb1 Fe6 Ge6]'
_cell_volume [177.4613]
_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
[
  Nb  Nb0  1  0.0000  0.0000  0.0000  1.0
  Fe  Fe1  6  0.0000  0.5000  0.2493  1.0
  Ge  Ge2  2  0.0000  0.0000  0.3374  1.0
  Ge  Ge3  2  0.3333  0.6667  0.0000  1.0
  Ge  Ge4  2  0.3333  0.6667  0.5000  1.0
]