data_Ga2GeAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.09
_cell_length_b   5.09
_cell_length_c   2.97
_cell_angle_alpha   96.44
_cell_angle_beta   96.44
_cell_angle_gamma   100.33
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ga2GeAu
_chemical_formula_sum   'Ga2 Ge1 Au1'
_cell_volume   74.61
_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  Ga1  1  0.37  0.96  0.46  1.0
  Ga  Ga2  1  0.37  0.04  0.46  1.0
  Ge  Ge3  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.26  0.0  0.0  1.0

data_Ga2GeAu
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.97
_cell_length_b   5.09
_cell_length_c   5.09
_cell_angle_alpha   100.33
_cell_angle_beta   96.44
_cell_angle_gamma   96.44
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ga2GeAu
_chemical_formula_sum   'Ga2 Ge1 Au1'
_cell_volume   74.61
_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  Ga0  1  0.46  0.37  0.04  1.0
  Ga  Ga1  1  0.46  0.37  0.96  1.0
  Ge  Ge2  1  0.0  0.0  0.0  1.0
  Au  Au3  1  0.0  0.26  0.0  1.0

Ga Ga Ge Au
Ga Ga Ge Au 0 1 o + o 0 3 o + o 1 3 o o o 2 3 o o o 