data_NbNiRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.75
_cell_length_b   2.75
_cell_length_c   7.51
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbNiRu2
_chemical_formula_sum   'Nb1 Ni1 Ru2'
_cell_volume   56.59
_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  0.76  1.0
  Ni  Ni1  1  0.0  0.0  0.0  1.0
  Ru  Ru2  1  0.92  0.0  0.71  1.0
  Ru  Ru3  1  0.92  0.0  0.8  1.0

data_NbNiRu2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   2.75
_cell_length_b   2.75
_cell_length_c   7.51
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   NbNiRu2
_chemical_formula_sum   'Nb1 Ni1 Ru2'
_cell_volume   56.61
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.76  1.0
  Ni  Ni1  1  0.0  0.0  0.0  1.0
  Ru  Ru2  1  0.92  0.0  0.71  1.0
  Ru  Ru3  1  0.92  0.0  0.8  1.0

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