data_Al2SiBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.26
_cell_length_b   5.26
_cell_length_c   5.26
_cell_angle_alpha   131.73
_cell_angle_beta   131.73
_cell_angle_gamma   70.66
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2SiBr
_chemical_formula_sum   'Al2 Si1 Br1'
_cell_volume   79.21
_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  0.15  0.14  1.0
  Al  Al1  1  0.0  0.0  0.0  1.0
  Si  Si3  1  0.0  0.0  0.29  1.0
  Br  Br2  1  0.15  0.0  0.14  1.0

data_Al2SiBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.3
_cell_length_b   4.3
_cell_length_c   5.26
_cell_angle_alpha   114.14
_cell_angle_beta   114.14
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2SiBr
_chemical_formula_sum   'Al2 Si1 Br1'
_cell_volume   79.21
_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  0.0  0.0  1.0
  Al  Al1  1  0.99  0.14  0.99  1.0
  Si  Si2  1  0.29  0.29  0.29  1.0
  Br  Br3  1  0.14  0.99  0.99  1.0

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