data_Al2BrCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.62
_cell_length_b   5.62
_cell_length_c   5.62
_cell_angle_alpha   143.85
_cell_angle_beta   115.11
_cell_angle_gamma   76.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2BrCl
_chemical_formula_sum   'Al2 Br1 Cl1'
_cell_volume   92.84
_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  0.0  0.02  0.29  1.0
  Al  Al1  1  0.74  0.0  0.13  1.0
  Br  Br2  1  0.0  0.0  0.41  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

data_Al2BrCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.49
_cell_length_b   5.62
_cell_length_c   5.62
_cell_angle_alpha   64.89
_cell_angle_beta   71.93
_cell_angle_gamma   71.93
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2BrCl
_chemical_formula_sum   'Al2 Br1 Cl1'
_cell_volume   92.84
_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  0.0  0.26  0.13  1.0
  Al  Al1  1  0.02  -0.0  0.27  1.0
  Br  Br2  1  0.0  0.0  0.41  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

Al Al Br Cl
Al Al Br Cl 0 2 o o o 0 1 - o o 0 3 o o o 1 3 + o o 