data_Nb2FeRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.98
_cell_length_b   4.98
_cell_length_c   4.55
_cell_angle_alpha   102.05
_cell_angle_beta   102.05
_cell_angle_gamma   33.64
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2FeRu
_chemical_formula_sum   'Nb2 Fe1 Ru1'
_cell_volume   60.97
_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  0.34  0.0  0.24  1.0
  Nb  Nb2  1  0.93  0.0  0.21  1.0
  Fe  Fe0  1  0.57  0.0  0.41  1.0
  Ru  Ru3  1  0.51  0.0  0.23  1.0

data_Nb2FeRu
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.88
_cell_length_b   4.55
_cell_length_c   4.98
_cell_angle_alpha   102.05
_cell_angle_beta   106.82
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2FeRu
_chemical_formula_sum   'Nb2 Fe1 Ru1'
_cell_volume   60.97
_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  0.21  0.93  1.0
  Nb  Nb1  1  0.0  0.24  0.34  1.0
  Fe  Fe2  1  0.0  0.41  0.57  1.0
  Ru  Ru3  1  0.0  0.23  0.51  1.0

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