data_NbCuRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.71
_cell_length_b   4.36
_cell_length_c   4.99
_cell_angle_alpha   90.0
_cell_angle_beta   94.48
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbCuRu2
_chemical_formula_sum   'Nb1 Cu1 Ru2'
_cell_volume   58.83
_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  0.16  0.0  0.49  1.0
  Cu  Cu0  1  0.0  0.0  0.0  1.0
  Ru  Ru2  1  0.34  0.18  0.82  1.0
  Ru  Ru3  1  0.98  0.18  0.15  1.0

data_NbCuRu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.71
_cell_length_b   4.36
_cell_length_c   4.99
_cell_angle_alpha   90.0
_cell_angle_beta   94.48
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbCuRu2
_chemical_formula_sum   'Nb1 Cu1 Ru2'
_cell_volume   58.83
_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  0.16  0.0  0.49  1.0
  Cu  Cu1  1  0.0  0.0  0.0  1.0
  Ru  Ru2  1  0.34  0.18  0.82  1.0
  Ru  Ru3  1  0.98  0.18  0.15  1.0

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