data_NbCu2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.67
_cell_length_b   3.67
_cell_length_c   4.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbCu2Ru
_chemical_formula_sum   'Nb1 Cu2 Ru1'
_cell_volume   55.8
_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
  Cu  Cu0  1  0.83  0.0  0.07  1.0
  Cu  Cu1  1  0.0  0.83  0.07  1.0
  Ru  Ru3  1  0.83  0.83  0.0  1.0

data_NbCu2Ru
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   4.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NbCu2Ru
_chemical_formula_sum   'Nb2 Cu4 Ru2'
_cell_volume   111.61
_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  0.0  0.0  0.0  1.0
  Cu  Cu1  4  0.42  0.42  0.07  1.0
  Ru  Ru2  2  0.33  0.5  -0.0  1.0

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