data_Fe2GeAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.91
_cell_length_b   4.18
_cell_length_c   4.77
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2GeAu
_chemical_formula_sum   'Fe2 Ge1 Au1'
_cell_volume   58.01
_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  0.77  1.0
  Fe  Fe2  1  0.0  0.09  0.43  1.0
  Ge  Ge3  1  0.46  0.0  0.71  1.0
  Au  Au0  1  0.46  0.09  0.02  1.0

data_Fe2GeAu
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.91
_cell_length_b   4.18
_cell_length_c   4.77
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2GeAu
_chemical_formula_sum   'Fe2 Ge1 Au1'
_cell_volume   58.01
_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  0.0  0.0  0.77  1.0
  Fe  Fe1  1  0.0  0.09  0.43  1.0
  Ge  Ge2  1  0.46  0.0  0.71  1.0
  Au  Au3  1  0.46  0.09  0.02  1.0

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