data_Nb2AgRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.88
_cell_length_b   4.88
_cell_length_c   2.95
_cell_angle_alpha   91.06
_cell_angle_beta   91.06
_cell_angle_gamma   108.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2AgRu
_chemical_formula_sum   'Nb2 Ag1 Ru1'
_cell_volume   66.59
_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  Nb1  1  0.38  0.02  0.48  1.0
  Nb  Nb2  1  0.38  0.98  0.48  1.0
  Ag  Ag0  1  0.84  0.0  0.0  1.0
  Ru  Ru3  1  0.0  0.0  0.0  1.0

data_Nb2AgRu
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.95
_cell_length_b   4.88
_cell_length_c   4.88
_cell_angle_alpha   108.72
_cell_angle_beta   91.06
_cell_angle_gamma   91.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2AgRu
_chemical_formula_sum   'Nb2 Ag1 Ru1'
_cell_volume   66.59
_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  0.48  0.38  0.02  1.0
  Nb  Nb1  1  0.48  0.38  0.98  1.0
  Ag  Ag2  1  0.0  0.84  0.0  1.0
  Ru  Ru3  1  0.0  0.0  0.0  1.0

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