data_[Nb9Fe24Ni3]
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
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.7780]
_cell_length_b [4.7780]
_cell_length_c [23.3539]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Nb3Fe8Ni]
_chemical_formula_sum '[Nb9 Fe24 Ni3]'
_cell_volume [461.7190]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.0063  1.0
  Nb  Nb1  3  0.0000  0.0000  0.4958  1.0
  Nb  Nb2  3  0.0000  0.0000  0.6233  1.0
  Fe  Fe3  9  0.1672  0.3344  0.8951  1.0
  Fe  Fe4  9  0.1673  0.3347  0.3961  1.0
  Fe  Fe5  3  0.0000  0.0000  0.3120  1.0
  Fe  Fe6  3  0.0000  0.0000  0.8125  1.0
  Ni  Ni7  3  0.0000  0.0000  0.1267  1.0
]