data_Al2CuBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.72
_cell_length_b   5.72
_cell_length_c   4.91
_cell_angle_alpha   113.93
_cell_angle_beta   113.93
_cell_angle_gamma   31.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2CuBr
_chemical_formula_sum   'Al2 Cu1 Br1'
_cell_volume   75.47
_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  0.15  0.0  0.16  1.0
  Al  Al1  1  0.48  0.0  0.48  1.0
  Cu  Cu3  1  0.52  0.0  0.9  1.0
  Br  Br2  1  0.29  0.0  0.14  1.0

data_Al2CuBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.07
_cell_length_b   4.91
_cell_length_c   5.72
_cell_angle_alpha   113.93
_cell_angle_beta   105.57
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2CuBr
_chemical_formula_sum   'Al2 Cu1 Br1'
_cell_volume   75.47
_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  0.16  0.15  1.0
  Al  Al1  1  0.0  0.48  0.48  1.0
  Cu  Cu2  1  0.0  0.9  0.52  1.0
  Br  Br3  1  0.0  0.14  0.29  1.0

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