data_[Nb16Fe16Si28]
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 [I4/mmm]
_cell_length_a [12.5709]
_cell_length_b [12.5709]
_cell_length_c [4.9959]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Nb4Fe4Si7]
_chemical_formula_sum '[Nb16 Fe16 Si28]'
_cell_volume [789.4905]
_cell_formula_units_Z [4]
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  8  0.0000  0.1923  0.5000  1
  Nb  Nb1  8  0.1351  0.1351  0.0000  1
  Fe  Fe2  16  0.1494  0.3506  0.2500  1
  Si  Si3  8  0.0000  0.2978  0.0000  1
  Si  Si4  8  0.0000  0.4057  0.5000  1
  Si  Si5  8  0.2092  0.2092  0.5000  1
  Si  Si6  4  0.0000  0.0000  0.2492  1
]