data_Nb2OsRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   2.81
_cell_angle_alpha   100.72
_cell_angle_beta   100.72
_cell_angle_gamma   113.83
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2OsRu
_chemical_formula_sum   'Nb2 Os1 Ru1'
_cell_volume   64.27
_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  0.93  0.16  0.32  1.0
  Nb  Nb1  1  0.93  0.84  0.32  1.0
  Os  Os2  1  0.82  0.0  0.0  1.0
  Ru  Ru3  1  0.0  0.0  0.0  1.0

data_Nb2OsRu
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.81
_cell_length_b   5.16
_cell_length_c   5.16
_cell_angle_alpha   113.83
_cell_angle_beta   100.72
_cell_angle_gamma   100.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2OsRu
_chemical_formula_sum   'Nb2 Os1 Ru1'
_cell_volume   64.27
_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  0.32  0.93  0.16  1.0
  Nb  Nb1  1  0.32  0.93  0.84  1.0
  Ru  Ru2  1  0.0  0.0  0.0  1.0
  Os  Os3  1  0.0  0.82  0.0  1.0

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