data_NbCuRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.61
_cell_length_b   4.61
_cell_length_c   4.82
_cell_angle_alpha   99.83
_cell_angle_beta   99.83
_cell_angle_gamma   35.33
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbCuRu2
_chemical_formula_sum   'Nb1 Cu1 Ru2'
_cell_volume   58.23
_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  0.96  0.0  0.37  1.0
  Cu  Cu0  1  0.0  0.0  0.0  1.0
  Ru  Ru2  1  0.36  0.0  0.09  1.0
  Ru  Ru3  1  0.55  0.0  0.65  1.0

data_NbCuRu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.8
_cell_length_b   4.61
_cell_length_c   4.82
_cell_angle_alpha   99.83
_cell_angle_beta   90.0
_cell_angle_gamma   107.67
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbCuRu2
_chemical_formula_sum   'Nb1 Cu1 Ru2'
_cell_volume   58.23
_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  0.04  0.63  1.0
  Cu  Cu1  1  0.0  0.0  0.0  1.0
  Ru  Ru2  1  0.0  0.45  0.35  1.0
  Ru  Ru3  1  0.0  0.64  0.91  1.0

Nb Cu Ru Ru