data_GaFe2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.84
_cell_length_b   8.84
_cell_length_c   8.84
_cell_angle_alpha   18.0
_cell_angle_beta   18.0
_cell_angle_gamma   18.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaFe2Au
_chemical_formula_sum   'Ga1 Fe2 Au1'
_cell_volume   57.62
_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
  Ga  Ga3  1  0.0  0.0  0.0  1.0
  Fe  Fe1  1  0.0  0.0  0.46  1.0
  Fe  Fe2  1  0.0  0.0  0.63  1.0
  Au  Au0  1  0.0  0.0  0.04  1.0

data_GaFe2Au
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.79
_cell_length_b   2.77
_cell_length_c   8.84
_cell_angle_alpha   90.0
_cell_angle_beta   100.41
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   GaFe2Au
_chemical_formula_sum   'Ga2 Fe4 Au2'
_cell_volume   115.23
_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
  Ga  Ga0  2  0.0  0.0  0.0  1.0
  Fe  Fe1  2  0.0  0.0  0.37  1.0
  Fe  Fe2  2  0.0  0.0  0.54  1.0
  Au  Au3  2  0.0  0.0  0.96  1.0

Ga Fe Fe Au