data_NiRuAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.77
_cell_length_b   2.77
_cell_length_c   7.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiRuAu2
_chemical_formula_sum   'Ni1 Ru1 Au2'
_cell_volume   60.99
_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  Ni2  1  0.0  0.0  0.11  1.0
  Ru  Ru3  1  0.39  0.39  0.7  1.0
  Au  Au0  1  0.0  0.0  0.81  1.0
  Au  Au1  1  0.39  0.39  0.19  1.0

data_NiRuAu2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.92
_cell_length_b   3.92
_cell_length_c   7.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NiRuAu2
_chemical_formula_sum   'Ni2 Ru2 Au4'
_cell_volume   121.98
_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  2  0.0  0.0  0.11  1.0
  Ru  Ru1  2  0.39  0.0  0.7  1.0
  Au  Au2  2  0.0  0.0  0.81  1.0
  Au  Au3  2  0.39  0.0  0.19  1.0

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