data_AlCu2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.34
_cell_length_b   3.25
_cell_length_c   6.53
_cell_angle_alpha   90.0
_cell_angle_beta   91.61
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlCu2Br
_chemical_formula_sum   'Al1 Cu2 Br1'
_cell_volume   70.73
_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
  Cu  Cu2  1  0.44  0.62  0.31  1.0
  Cu  Cu3  1  0.71  0.62  0.22  1.0
  Br  Br1  1  0.58  0.0  0.26  1.0

data_AlCu2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.25
_cell_length_b   3.34
_cell_length_c   6.53
_cell_angle_alpha   91.61
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlCu2Br
_chemical_formula_sum   'Al1 Cu2 Br1'
_cell_volume   70.73
_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
  Cu  Cu1  1  0.38  0.29  0.78  1.0
  Cu  Cu2  1  0.38  0.56  0.69  1.0
  Br  Br3  1  0.0  0.42  0.74  1.0

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