data_Nb2FeRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.72
_cell_length_b   2.72
_cell_length_c   8.3
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   96.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2FeRu
_chemical_formula_sum   'Nb2 Fe1 Ru1'
_cell_volume   61.12
_cell_formula_units_Z   1
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  Nb1  1  0.82  0.0  0.22  1.0
  Nb  Nb2  1  0.0  0.0  0.08  1.0
  Fe  Fe0  1  0.0  0.0  0.28  1.0
  Ru  Ru3  1  0.82  0.0  0.85  1.0

data_Nb2FeRu
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.72
_cell_length_b   2.72
_cell_length_c   8.3
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   96.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2FeRu
_chemical_formula_sum   'Nb2 Fe1 Ru1'
_cell_volume   61.12
_cell_formula_units_Z   1
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  1  0.0  0.0  0.08  1.0
  Nb  Nb1  1  0.82  0.0  0.22  1.0
  Fe  Fe2  1  0.0  0.0  0.28  1.0
  Ru  Ru3  1  0.82  0.0  0.85  1.0

Nb Nb Fe Ru
Nb Nb Fe Ru 0 2 + o o 0 1 + o o 1 3 - o - 