data_NbReRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   5.19
_cell_angle_alpha   144.29
_cell_angle_beta   144.29
_cell_angle_gamma   51.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbReRu
_chemical_formula_sum   'Nb1 Re1 Ru1'
_cell_volume   47.49
_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  0.34  1.0
  Re  Re1  1  0.0  0.0  0.18  1.0
  Ru  Ru2  1  0.0  0.0  0.2  1.0

data_NbReRu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.5
_cell_length_b   4.5
_cell_length_c   5.19
_cell_angle_alpha   90.0
_cell_angle_beta   115.7
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NbReRu
_chemical_formula_sum   'Nb2 Re2 Ru2'
_cell_volume   94.98
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.34  0.0  0.34  1.0
  Re  Re1  2  0.18  0.0  0.18  1.0
  Ru  Ru2  2  0.2  0.0  0.2  1.0

Nb Re Ru
Nb Re Ru 0 2 o o o 0 1 o o o 1 2 o o o 