data_Ba2AlAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.61
_cell_length_b   6.61
_cell_length_c   6.61
_cell_angle_alpha   143.6
_cell_angle_beta   128.4
_cell_angle_gamma   64.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2AlAu
_chemical_formula_sum   'Ba2 Al1 Au1'
_cell_volume   132.71
_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  0.77  1.0
  Ba  Ba3  1  0.07  0.0  0.07  1.0
  Al  Al0  1  0.0  0.0  0.29  1.0
  Au  Au1  1  0.0  0.88  0.2  1.0

data_Ba2AlAu
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.13
_cell_length_b   5.76
_cell_length_c   6.61
_cell_angle_alpha   115.8
_cell_angle_beta   108.2
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2AlAu
_chemical_formula_sum   'Ba2 Al1 Au1'
_cell_volume   132.71
_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  0.07  0.01  1.0
  Ba  Ba1  1  0.0  0.77  0.77  1.0
  Al  Al2  1  0.0  0.29  0.29  1.0
  Au  Au3  1  0.12  0.32  0.32  1.0

Ba Ba Al Au