data_B2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.16
_cell_length_b   4.39
_cell_length_c   3.47
_cell_angle_alpha   81.06
_cell_angle_beta   57.19
_cell_angle_gamma   41.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   B2Au
_chemical_formula_sum   'B2 Au1'
_cell_volume   39.38
_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
  B  B1  1  0.54  0.12  0.25  1.0
  B  B2  1  0.54  0.12  0.96  1.0
  Au  Au0  1  0.0  0.0  0.0  1.0

data_B2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.08
_cell_length_b   3.47
_cell_length_c   4.39
_cell_angle_alpha   81.06
_cell_angle_beta   69.46
_cell_angle_gamma   63.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   B2Au
_chemical_formula_sum   'B2 Au1'
_cell_volume   39.38
_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
  B  B0  1  0.04  0.5  0.35  1.0
  B  B1  1  0.75  0.79  0.35  1.0
  Au  Au2  1  0.0  0.0  0.0  1.0

B B Au