data_BSb2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.55
_cell_length_b   3.55
_cell_length_c   7.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   121.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BSb2Au
_chemical_formula_sum   'B1 Sb2 Au1'
_cell_volume   84.24
_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  0.0  0.0  0.0  1.0
  Sb  Sb2  1  0.75  0.0  0.63  1.0
  Sb  Sb3  1  0.75  0.0  0.19  1.0
  Au  Au0  1  0.0  0.0  0.91  1.0

data_BSb2Au
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.55
_cell_length_b   6.08
_cell_length_c   7.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BSb2Au
_chemical_formula_sum   'B2 Sb4 Au2'
_cell_volume   168.5
_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
  B  B0  2  0.0  0.0  0.0  1.0
  Sb  Sb1  2  0.25  0.0  0.37  1.0
  Sb  Sb2  2  0.25  0.0  0.81  1.0
  Au  Au3  2  0.0  0.0  0.09  1.0

B Sb Sb Au
B Sb Sb Au 0 3 o o - 0 2 - o o 1 3 + o o 