data_Ni2RuAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.65
_cell_length_b   4.65
_cell_length_c   4.6
_cell_angle_alpha   100.87
_cell_angle_beta   100.87
_cell_angle_gamma   33.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni2RuAu
_chemical_formula_sum   'Ni2 Ru1 Au1'
_cell_volume   54.01
_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  Ni1  1  0.93  0.0  0.49  1.0
  Ni  Ni2  1  0.58  0.0  0.32  1.0
  Ru  Ru3  1  0.04  0.0  0.42  1.0
  Au  Au0  1  0.44  0.0  0.05  1.0

data_Ni2RuAu
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.69
_cell_length_b   4.6
_cell_length_c   4.65
_cell_angle_alpha   100.87
_cell_angle_beta   106.8
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni2RuAu
_chemical_formula_sum   'Ni2 Ru1 Au1'
_cell_volume   54.01
_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  0.32  0.58  1.0
  Ni  Ni1  1  0.0  0.49  0.93  1.0
  Ru  Ru2  1  0.0  0.42  0.04  1.0
  Au  Au3  1  0.0  0.05  0.44  1.0

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