data_Al2AuBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.34
_cell_length_b   3.34
_cell_length_c   7.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2AuBr
_chemical_formula_sum   'Al2 Au1 Br1'
_cell_volume   81.23
_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  0.67  0.67  0.12  1.0
  Al  Al1  1  0.67  0.67  0.17  1.0
  Au  Au2  1  0.0  0.0  0.65  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

data_Al2AuBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.72
_cell_length_b   4.72
_cell_length_c   7.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Al2AuBr
_chemical_formula_sum   'Al4 Au2 Br2'
_cell_volume   162.47
_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
  Al  Al0  2  0.17  0.5  0.12  1.0
  Al  Al1  2  0.17  0.5  0.17  1.0
  Au  Au2  2  0.0  0.0  0.65  1.0
  Br  Br3  2  0.0  0.0  0.0  1.0

Al Al Au Br
Al Al Au Br 0 1 o o o 0 3 + + o 1 3 + + o 2 2 + o o 2 2 o + o 2 3 o o + 