data_NiRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.55
_cell_length_b   10.55
_cell_length_c   10.55
_cell_angle_alpha   164.83
_cell_angle_beta   164.83
_cell_angle_gamma   21.51
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiRu2
_chemical_formula_sum   'Ni2 Ru4'
_cell_volume   80.25
_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  0.0  0.0  1.0
  Ni  Ni1  1  0.0  0.39  0.18  1.0
  Ru  Ru2  1  0.39  0.0  0.62  1.0
  Ru  Ru3  1  0.39  0.0  0.74  1.0
  Ru  Ru4  1  0.0  0.0  0.8  1.0
  Ru  Ru5  1  0.0  0.0  0.92  1.0

data_NiRu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.78
_cell_length_b   2.78
_cell_length_c   10.55
_cell_angle_alpha   97.58
_cell_angle_beta   97.58
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiRu2
_chemical_formula_sum   'Ni2 Ru4'
_cell_volume   80.25
_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  0.0  0.0  1.0
  Ni  Ni1  1  0.79  0.18  0.79  1.0
  Ru  Ru2  1  0.62  0.23  0.23  1.0
  Ru  Ru3  1  0.74  0.35  0.35  1.0
  Ru  Ru4  1  0.8  0.8  0.8  1.0
  Ru  Ru5  1  0.92  0.92  0.92  1.0

Ni Ni Ru Ru Ru Ru
Ni Ni Ru Ru Ru Ru 0 5 o o - 1 4 o o - 2 3 o o o 4 5 o o o 