data_Si2NiAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.95
_cell_length_b   3.98
_cell_length_c   4.57
_cell_angle_alpha   90.0
_cell_angle_beta   106.25
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Si2NiAu
_chemical_formula_sum   'Si2 Ni1 Au1'
_cell_volume   68.95
_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
  Si  Si2  1  0.66  0.99  0.72  1.0
  Si  Si3  1  0.01  0.99  0.67  1.0
  Ni  Ni1  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.33  0.0  0.2  1.0

data_Si2NiAu
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.95
_cell_length_b   3.98
_cell_length_c   4.57
_cell_angle_alpha   90.0
_cell_angle_beta   106.25
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Si2NiAu
_chemical_formula_sum   'Si2 Ni1 Au1'
_cell_volume   68.95
_cell_formula_units_Z   1
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
  Si  Si0  1  0.01  0.0  0.67  1.0
  Si  Si1  1  0.66  0.0  0.72  1.0
  Ni  Ni2  1  0.0  0.0  0.0  1.0
  Au  Au3  1  0.33  0.0  0.2  1.0

Si Si Ni Au
Si Si Ni Au 0 1 + o o 0 2 + + + 1 2 o + + 2 3 o o o 