data_NiAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.63
_cell_length_b   12.63
_cell_length_c   12.63
_cell_angle_alpha   167.25
_cell_angle_beta   167.25
_cell_angle_gamma   18.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiAu2
_chemical_formula_sum   'Ni2 Au4'
_cell_volume   98.1
_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  0.0  0.0  0.0  1.0
  Ni  Ni5  1  0.0  0.4  0.24  1.0
  Au  Au0  1  0.4  0.0  0.39  1.0
  Au  Au1  1  0.4  0.0  0.08  1.0
  Au  Au2  1  0.0  0.0  0.63  1.0
  Au  Au3  1  0.0  0.0  0.31  1.0

data_NiAu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.8
_cell_length_b   2.8
_cell_length_c   12.63
_cell_angle_alpha   96.38
_cell_angle_beta   96.38
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiAu2
_chemical_formula_sum   'Ni2 Au4'
_cell_volume   98.1
_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  Ni0  1  0.0  0.0  0.0  1.0
  Ni  Ni1  1  0.17  0.4  0.17  1.0
  Au  Au2  1  0.37  0.0  0.37  1.0
  Au  Au3  1  0.61  0.0  0.01  1.0
  Au  Au4  1  0.69  0.0  0.69  1.0
  Au  Au5  1  0.92  0.0  0.33  1.0

Ni Ni Au Au Au Au
Ni Ni Au Au Au Au 0 2 o o o 0 1 o - - 0 1 o o o 1 3 - o - 1 3 - + o 1 3 o o o 1 3 o + + 1 2 - o - 1 2 - + o 1 2 o o o 1 2 o + + 1 4 o + o 1 4 o o - 1 1 + o + 1 1 o + + 3 4 o o - 5 5 + o + 5 5 o + + 