data_BaGa2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.38
_cell_length_b   5.38
_cell_length_c   5.38
_cell_angle_alpha   127.67
_cell_angle_beta   112.31
_cell_angle_gamma   90.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaGa2Au
_chemical_formula_sum   'Ba1 Ga2 Au1'
_cell_volume   107.81
_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  Ba1  1  0.0  0.0  0.89  1.0
  Ga  Ga2  1  0.0  1.0  0.39  1.0
  Ga  Ga3  1  0.0  0.0  0.58  1.0
  Au  Au0  1  0.0  1.0  0.5  1.0

data_BaGa2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.75
_cell_length_b   5.38
_cell_length_c   5.38
_cell_angle_alpha   67.69
_cell_angle_beta   63.84
_cell_angle_gamma   63.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaGa2Au
_chemical_formula_sum   'Ba1 Ga2 Au1'
_cell_volume   107.81
_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  Ba0  1  0.0  0.0  0.89  1.0
  Ga  Ga1  1  0.0  0.0  0.58  1.0
  Ga  Ga2  1  1.0  0.0  0.39  1.0
  Au  Au3  1  1.0  0.0  0.51  1.0

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