data_B3Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.58
_cell_length_b   5.58
_cell_length_c   3.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   B3Au
_chemical_formula_sum   'B6 Au2'
_cell_volume   98.13
_cell_formula_units_Z   2
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  B2  1  0.94  0.78  0.36  1.0
  B  B3  1  0.94  0.22  0.79  1.0
  B  B4  1  0.05  0.12  0.36  1.0
  B  B5  1  0.83  0.88  0.79  1.0
  B  B6  1  0.83  0.12  0.36  1.0
  B  B7  1  0.05  0.88  0.79  1.0
  Au  Au0  1  0.94  0.81  0.79  1.0
  Au  Au1  1  0.94  0.19  0.36  1.0

data_B3Au
_symmetry_space_group_name_H-M   P2/m
_cell_length_a   3.15
_cell_length_b   5.58
_cell_length_c   5.58
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   10
_chemical_formula_structural   B3Au
_chemical_formula_sum   'B6 Au2'
_cell_volume   98.13
_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, y, -z'
  4  '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  4  0.29  0.39  0.12  1.0
  B  B1  2  0.29  0.5  0.78  1.0
  Au  Au2  2  0.29  0.5  0.19  1.0

B B B B B B Au Au
B B B B B B Au Au 0 6 o o o 0 3 o o o 0 5 + o o 1 4 o o o 1 2 + o o 1 7 o o o 2 7 - o o 3 6 o o o 4 7 o o o 5 6 - o o 