data_NbVRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.78
_cell_length_b   4.12
_cell_length_c   5.34
_cell_angle_alpha   90.0
_cell_angle_beta   103.17
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbVRu2
_chemical_formula_sum   'Nb1 V1 Ru2'
_cell_volume   59.48
_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  0.78  0.0  0.6  1.0
  V  V3  1  0.0  0.0  0.0  1.0
  Ru  Ru1  1  0.55  0.06  0.0  1.0
  Ru  Ru2  1  0.0  0.06  0.2  1.0

data_NbVRu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.78
_cell_length_b   4.12
_cell_length_c   5.34
_cell_angle_alpha   90.0
_cell_angle_beta   103.17
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbVRu2
_chemical_formula_sum   'Nb1 V1 Ru2'
_cell_volume   59.48
_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  0.78  0.0  0.6  1.0
  V  V1  1  0.0  0.0  0.0  1.0
  Ru  Ru2  1  0.0  0.06  0.2  1.0
  Ru  Ru3  1  0.55  0.06  0.0  1.0

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