data_Ni3Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.43
_cell_length_b   4.43
_cell_length_c   4.43
_cell_angle_alpha   132.75
_cell_angle_beta   132.75
_cell_angle_gamma   69.05
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni3Ru
_chemical_formula_sum   'Ni3 Ru1'
_cell_volume   45.92
_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
  Ni  Ni0  1  0.0  0.0  0.0  1.0
  Ni  Ni1  1  0.77  0.0  0.82  1.0
  Ni  Ni2  1  0.0  0.77  0.82  1.0
  Ru  Ru3  1  0.0  0.0  0.65  1.0

data_Ni3Ru
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.02
_cell_length_b   5.02
_cell_length_c   4.43
_cell_angle_alpha   90.0
_cell_angle_beta   124.52
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ni3Ru
_chemical_formula_sum   'Ni6 Ru2'
_cell_volume   91.84
_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
  Ni  Ni0  4  0.11  0.11  0.05  1.0
  Ni  Ni1  2  0.0  0.0  0.0  1.0
  Ru  Ru2  2  0.0  0.0  0.65  1.0

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