data_Al2SiBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.36
_cell_length_b   7.36
_cell_length_c   3.68
_cell_angle_alpha   103.98
_cell_angle_beta   103.98
_cell_angle_gamma   28.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2SiBr
_chemical_formula_sum   'Al2 Si1 Br1'
_cell_volume   91.78
_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  0.39  0.0  0.47  1.0
  Al  Al1  1  0.9  0.0  0.24  1.0
  Si  Si3  1  0.17  0.0  0.38  1.0
  Br  Br2  1  0.66  0.0  0.82  1.0

data_Al2SiBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.61
_cell_length_b   3.68
_cell_length_c   7.36
_cell_angle_alpha   103.98
_cell_angle_beta   104.21
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2SiBr
_chemical_formula_sum   'Al2 Si1 Br1'
_cell_volume   91.78
_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  0.24  0.9  1.0
  Al  Al1  1  0.0  0.47  0.39  1.0
  Si  Si2  1  0.0  0.38  0.17  1.0
  Br  Br3  1  0.0  0.82  0.66  1.0

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