data_[Nb9Fe24Ru3]
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
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.7974]
_cell_length_b [4.7974]
_cell_length_c [23.4223]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Nb3Fe8Ru]
_chemical_formula_sum '[Nb9 Fe24 Ru3]'
_cell_volume [466.8435]
_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  0.3768  1.0
  Nb  Nb1  3  0.0000  0.0000  0.5048  1.0
  Nb  Nb2  3  0.0000  0.0000  0.9938  1.0
  Fe  Fe3  9  0.0025  0.5012  0.9383  1.0
  Fe  Fe4  9  0.1670  0.3341  0.7705  1.0
  Fe  Fe5  3  0.0000  0.0000  0.1878  1.0
  Fe  Fe6  3  0.0000  0.0000  0.6879  1.0
  Ru  Ru7  3  0.0000  0.0000  0.8724  1.0
]