data_NiAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.59
_cell_length_b   5.59
_cell_length_c   6.45
_cell_angle_alpha   107.01
_cell_angle_beta   107.01
_cell_angle_gamma   29.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiAu2
_chemical_formula_sum   'Ni2 Au4'
_cell_volume   94.58
_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  Ni4  1  0.15  0.0  0.88  1.0
  Ni  Ni5  1  0.71  0.0  0.26  1.0
  Au  Au0  1  0.7  0.0  0.66  1.0
  Au  Au1  1  0.73  0.0  0.87  1.0
  Au  Au2  1  0.13  0.0  0.28  1.0
  Au  Au3  1  0.16  0.0  0.48  1.0

data_NiAu2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   2.85
_cell_length_b   5.59
_cell_length_c   6.45
_cell_angle_alpha   107.01
_cell_angle_beta   90.0
_cell_angle_gamma   104.75
_symmetry_Int_Tables_number   2
_chemical_formula_structural   NiAu2
_chemical_formula_sum   'Ni2 Au4'
_cell_volume   94.58
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.0  0.22  0.31  1.0
  Au  Au1  2  0.0  0.2  0.7  1.0
  Au  Au2  2  0.0  0.23  0.91  1.0

Ni Ni Au Au Au Au