data_[Nb6Fe8Si4]
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
  Si  1.9000  1.1000  0.5400
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.9859]
_cell_length_b [4.1494]
_cell_length_c [7.8617]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.1567]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nb3(Fe2Si)2]
_chemical_formula_sum '[Nb6 Fe8 Si4]'
_cell_volume [248.1661]
_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
[
  Nb  Nb0  4  0.1615  0.5000  0.6710  1
  Nb  Nb1  2  0.0000  0.0000  0.0000  1
  Fe  Fe2  4  0.0953  0.0000  0.4276  1
  Fe  Fe3  4  0.1897  0.5000  0.0248  1
  Si  Si4  4  0.1116  0.5000  0.2785  1
]