data_NiRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.68
_cell_length_b   2.68
_cell_length_c   8.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiRu
_chemical_formula_sum   'Ni2 Ru2'
_cell_volume   50.54
_cell_formula_units_Z   2
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
  Ni  Ni0  1  0.0  0.55  0.16  1.0
  Ni  Ni1  1  0.34  0.77  0.98  1.0
  Ru  Ru2  1  0.0  0.55  0.02  1.0
  Ru  Ru3  1  0.34  0.77  0.12  1.0

data_NiRu
_symmetry_space_group_name_H-M   P-1
_cell_length_a   2.68
_cell_length_b   2.68
_cell_length_c   8.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   NiRu
_chemical_formula_sum   'Ni2 Ru2'
_cell_volume   50.54
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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
  Ni  Ni0  2  0.17  0.61  0.91  1.0
  Ru  Ru1  2  0.17  0.61  0.05  1.0

Ni Ni Ru Ru
Ni Ni Ru Ru 0 3 o o o 1 2 o o + 