data_SnBAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.67
_cell_length_b   5.67
_cell_length_c   5.67
_cell_angle_alpha   140.46
_cell_angle_beta   140.46
_cell_angle_gamma   57.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SnBAu2
_chemical_formula_sum   'Sn1 B1 Au2'
_cell_volume   73.07
_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
  Sn  Sn3  1  0.0  0.0  0.98  1.0
  B  B2  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.0  0.92  0.49  1.0
  Au  Au1  1  0.92  0.0  0.49  1.0

data_SnBAu2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.42
_cell_length_b   5.42
_cell_length_c   5.67
_cell_angle_alpha   90.0
_cell_angle_beta   118.58
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   SnBAu2
_chemical_formula_sum   'Sn2 B2 Au4'
_cell_volume   146.15
_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
  Sn  Sn0  2  0.48  0.5  0.98  1.0
  B  B1  2  0.0  0.0  0.0  1.0
  Au  Au2  4  0.03  0.46  0.57  1.0

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