data_BaGaAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.77
_cell_length_b   3.77
_cell_length_c   7.2
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaGaAu2
_chemical_formula_sum   'Ba1 Ga1 Au2'
_cell_volume   102.5
_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
  Ba  Ba2  1  0.0  0.0  0.6  1.0
  Ga  Ga3  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.89  0.89  0.43  1.0
  Au  Au1  1  0.89  0.89  0.77  1.0

data_BaGaAu2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.34
_cell_length_b   5.34
_cell_length_c   7.2
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaGaAu2
_chemical_formula_sum   'Ba2 Ga2 Au4'
_cell_volume   204.99
_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
  Ba  Ba0  2  0.0  0.0  0.6  1.0
  Ga  Ga1  2  0.0  0.0  0.0  1.0
  Au  Au2  2  0.39  0.5  0.43  1.0
  Au  Au3  2  0.39  0.5  0.77  1.0

Ba Ga Au Au
Ba Ga Au Au 0 2 - - o 0 3 - - o 1 3 - - - 