data_Al2BCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.24
_cell_length_b   3.24
_cell_length_c   6.83
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   116.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2BCl
_chemical_formula_sum   'Al2 B1 Cl1'
_cell_volume   64.3
_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
  Al  Al0  1  0.71  0.0  0.54  1.0
  Al  Al1  1  0.71  0.0  0.29  1.0
  B  B2  1  0.0  0.0  0.0  1.0
  Cl  Cl3  1  0.0  0.0  0.42  1.0

data_Al2BCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.24
_cell_length_b   3.24
_cell_length_c   6.83
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   116.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2BCl
_chemical_formula_sum   'Al2 B1 Cl1'
_cell_volume   64.3
_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
  Al  Al0  1  0.71  0.0  0.29  1.0
  Al  Al1  1  0.71  0.0  0.54  1.0
  B  B2  1  0.0  0.0  0.0  1.0
  Cl  Cl3  1  0.0  0.0  0.42  1.0

Al Al B Cl
Al Al B Cl 0 3 + o o 1 3 + o o 1 2 + o o 