data_Co2NiAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.65
_cell_length_b   2.65
_cell_length_c   7.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   94.44
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co2NiAu
_chemical_formula_sum   'Co2 Ni1 Au1'
_cell_volume   52.96
_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
  Co  Co1  1  0.8  0.0  1.0  1.0
  Co  Co2  1  0.8  0.0  0.56  1.0
  Ni  Ni3  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.0  0.0  0.78  1.0

data_Co2NiAu
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.65
_cell_length_b   2.65
_cell_length_c   7.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   94.44
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co2NiAu
_chemical_formula_sum   'Co2 Ni1 Au1'
_cell_volume   52.96
_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
  Co  Co0  1  0.8  0.0  0.56  1.0
  Co  Co1  1  0.8  0.0  1.0  1.0
  Ni  Ni2  1  0.0  0.0  0.0  1.0
  Au  Au3  1  0.0  0.0  0.78  1.0

Co Co Ni Au
Co Co Ni Au 0 2 + o + 0 3 + o o 1 3 + o o 2 3 o o - 