data_Ni4Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.06
_cell_length_b   6.06
_cell_length_c   6.06
_cell_angle_alpha   147.0
_cell_angle_beta   147.0
_cell_angle_gamma   47.36
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni4Au
_chemical_formula_sum   'Ni4 Au1'
_cell_volume   65.66
_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  Ni1  1  0.72  0.0  0.77  1.0
  Ni  Ni2  1  0.0  0.0  0.39  1.0
  Ni  Ni3  1  0.0  0.0  0.7  1.0
  Ni  Ni4  1  0.0  0.72  0.77  1.0
  Au  Au0  1  0.0  0.0  0.0  1.0

data_Ni4Au
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.87
_cell_length_b   4.87
_cell_length_c   6.06
_cell_angle_alpha   90.0
_cell_angle_beta   113.68
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ni4Au
_chemical_formula_sum   'Ni8 Au2'
_cell_volume   131.32
_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  4  0.36  0.36  0.95  1.0
  Ni  Ni1  2  0.0  0.0  0.3  1.0
  Ni  Ni2  2  0.0  0.0  0.61  1.0
  Au  Au3  2  0.0  0.0  0.0  1.0

Ni Ni Ni Ni Au