data_NbAs2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.11
_cell_length_b   3.78
_cell_length_c   5.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.82
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbAs2Ru
_chemical_formula_sum   'Nb1 As2 Ru1'
_cell_volume   66.88
_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  Nb2  1  0.0  0.0  0.0  1.0
  As  As0  1  0.45  0.89  0.35  1.0
  As  As1  1  0.58  0.89  0.34  1.0
  Ru  Ru3  1  0.51  0.0  0.84  1.0

data_NbAs2Ru
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.11
_cell_length_b   3.78
_cell_length_c   5.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.82
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbAs2Ru
_chemical_formula_sum   'Nb1 As2 Ru1'
_cell_volume   66.88
_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  0.0  1.0
  As  As1  1  0.45  0.89  0.35  1.0
  As  As2  1  0.58  0.89  0.34  1.0
  Ru  Ru3  1  0.51  0.0  0.84  1.0

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