data_NbAg2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.25
_cell_length_b   5.25
_cell_length_c   2.78
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   119.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbAg2Ru
_chemical_formula_sum   'Nb1 Ag2 Ru1'
_cell_volume   66.66
_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
  Ag  Ag0  1  0.32  0.73  0.39  1.0
  Ag  Ag1  1  0.32  0.27  0.39  1.0
  Ru  Ru3  1  0.65  0.0  0.0  1.0

data_NbAg2Ru
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.78
_cell_length_b   5.25
_cell_length_c   5.25
_cell_angle_alpha   119.52
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbAg2Ru
_chemical_formula_sum   'Nb1 Ag2 Ru1'
_cell_volume   66.66
_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
  Ag  Ag1  1  0.39  0.32  0.73  1.0
  Ag  Ag2  1  0.39  0.32  0.27  1.0
  Ru  Ru3  1  0.0  0.65  0.0  1.0

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