data_NbCoRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.62
_cell_length_b   4.62
_cell_length_c   4.72
_cell_angle_alpha   99.72
_cell_angle_beta   99.72
_cell_angle_gamma   34.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbCoRu2
_chemical_formula_sum   'Nb1 Co1 Ru2'
_cell_volume   56.71
_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  1.0  0.0  0.32  1.0
  Co  Co0  1  0.0  0.0  0.0  1.0
  Ru  Ru2  1  0.36  0.0  0.05  1.0
  Ru  Ru3  1  0.63  0.0  0.6  1.0

data_NbCoRu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.77
_cell_length_b   4.62
_cell_length_c   4.72
_cell_angle_alpha   99.72
_cell_angle_beta   90.0
_cell_angle_gamma   107.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbCoRu2
_chemical_formula_sum   'Nb1 Co1 Ru2'
_cell_volume   56.71
_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  0.68  1.0
  Co  Co1  1  0.0  0.0  0.0  1.0
  Ru  Ru2  1  0.0  0.37  0.4  1.0
  Ru  Ru3  1  0.0  0.64  0.95  1.0

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