data_[Nb4Ni4Ru4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  Ni  1.9100  1.3500  0.7400
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [8.2069]
_cell_length_b [4.0330]
_cell_length_c [5.3506]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.5730]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [NbNiRu]
_chemical_formula_sum '[Nb4 Ni4 Ru4]'
_cell_volume [172.8502]
_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  2  0.0544  0.5000  0.3493  1.0
  Nb  Nb1  2  0.2638  0.0000  0.7487  1.0
  Ni  Ni2  2  0.2318  0.0000  0.2234  1.0
  Ni  Ni3  2  0.4135  0.5000  0.0557  1.0
  Ru  Ru4  2  0.0900  0.5000  0.8703  1.0
  Ru  Ru5  2  0.3984  0.5000  0.5405  1.0
]