data_Fe2SiAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.62
_cell_length_b   4.62
_cell_length_c   4.62
_cell_angle_alpha   131.8
_cell_angle_beta   131.8
_cell_angle_gamma   70.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2SiAu
_chemical_formula_sum   'Fe2 Si1 Au1'
_cell_volume   53.85
_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
  Fe  Fe1  1  0.0  0.0  0.78  1.0
  Fe  Fe2  1  0.0  0.89  0.89  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.89  0.0  0.89  1.0

data_Fe2SiAu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.78
_cell_length_b   3.78
_cell_length_c   4.62
_cell_angle_alpha   114.1
_cell_angle_beta   114.1
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2SiAu
_chemical_formula_sum   'Fe2 Si1 Au1'
_cell_volume   53.85
_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
  Fe  Fe0  1  0.78  0.78  0.78  1.0
  Fe  Fe1  1  1.0  0.89  1.0  1.0
  Si  Si2  1  0.0  0.0  0.0  1.0
  Au  Au3  1  0.89  1.0  1.0  1.0

Fe Fe Si Au
Fe Fe Si Au 0 3 - o o 0 1 o - o 0 2 o o + 1 2 o + + 2 3 - o - 