data_Ga2AsAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.12
_cell_length_b   3.12
_cell_length_c   7.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ga2AsAu
_chemical_formula_sum   'Ga2 As1 Au1'
_cell_volume   73.75
_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  Ga2  1  0.56  0.56  0.63  1.0
  Ga  Ga3  1  0.56  0.56  0.94  1.0
  As  As0  1  0.0  0.0  0.0  1.0
  Au  Au1  1  0.0  0.0  0.78  1.0

data_Ga2AsAu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.42
_cell_length_b   4.42
_cell_length_c   7.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ga2AsAu
_chemical_formula_sum   'Ga4 As2 Au2'
_cell_volume   147.51
_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  0.06  0.5  0.63  1.0
  Ga  Ga1  2  0.06  0.5  0.94  1.0
  As  As2  2  0.0  0.0  0.0  1.0
  Au  Au3  2  0.0  0.0  0.78  1.0

Ga Ga As Au
Ga Ga As Au 0 3 o o o 0 3 o + o 0 3 + o o 0 3 + + o 0 1 o o o 1 2 o o + 1 2 o + + 1 2 + o + 1 2 + + + 1 3 o + o 1 3 + o o 1 3 + + o 2 3 o o - 