data_NiAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.33
_cell_length_b   5.33
_cell_length_c   4.31
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   150.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiAu
_chemical_formula_sum   'Ni2 Au2'
_cell_volume   60.19
_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  Ni2  1  0.35  0.27  0.08  1.0
  Ni  Ni3  1  0.35  0.73  0.23  1.0
  Au  Au0  1  0.35  0.73  0.08  1.0
  Au  Au1  1  0.35  0.27  0.23  1.0

data_NiAu
_symmetry_space_group_name_H-M   P-1
_cell_length_a   2.71
_cell_length_b   4.31
_cell_length_c   5.33
_cell_angle_alpha   90.0
_cell_angle_beta   104.71
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   NiAu
_chemical_formula_sum   'Ni2 Au2'
_cell_volume   60.19
_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  0.27  0.58  0.77  1.0
  Au  Au1  2  0.27  0.42  0.77  1.0

Ni Ni Au Au
Ni Ni Au Au 0 3 o o o 1 2 o o o 