data_NbV2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   5.19
_cell_angle_alpha   138.96
_cell_angle_beta   138.96
_cell_angle_gamma   59.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbV2Ru
_chemical_formula_sum   'Nb1 V2 Ru1'
_cell_volume   59.57
_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  0.51  1.0
  V  V2  1  0.0  0.0  0.0  1.0
  V  V3  1  0.82  0.0  0.25  1.0
  Ru  Ru1  1  0.0  0.82  0.25  1.0

data_NbV2Ru
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.64
_cell_length_b   3.64
_cell_length_c   5.19
_cell_angle_alpha   110.52
_cell_angle_beta   110.52
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbV2Ru
_chemical_formula_sum   'Nb1 V2 Ru1'
_cell_volume   59.57
_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  0.51  0.51  0.51  1.0
  V  V1  1  0.0  0.0  0.0  1.0
  V  V2  1  0.25  0.43  0.43  1.0
  Ru  Ru3  1  0.43  0.25  0.43  1.0

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