data_Ga2GeAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.01
_cell_length_b   5.01
_cell_length_c   5.01
_cell_angle_alpha   128.94
_cell_angle_beta   128.94
_cell_angle_gamma   75.1
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ga2GeAu
_chemical_formula_sum   'Ga2 Ge1 Au1'
_cell_volume   74.25
_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  0.0  0.16  0.99  1.0
  Ga  Ga2  1  0.16  0.0  0.99  1.0
  Ge  Ge3  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.0  0.0  0.98  1.0

data_Ga2GeAu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.11
_cell_length_b   6.11
_cell_length_c   5.01
_cell_angle_alpha   90.0
_cell_angle_beta   127.55
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ga2GeAu
_chemical_formula_sum   'Ga4 Ge2 Au2'
_cell_volume   148.5
_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  4  0.42  0.42  0.83  1.0
  Ge  Ge1  2  0.0  0.0  0.0  1.0
  Au  Au2  2  0.0  0.0  0.98  1.0

Ga Ga Ge Au