data_AlZn2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.21
_cell_length_b   4.79
_cell_length_c   5.45
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlZn2Br
_chemical_formula_sum   'Al1 Zn2 Br1'
_cell_volume   83.91
_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
  Zn  Zn2  1  0.61  0.0  0.72  1.0
  Zn  Zn3  1  0.0  0.4  0.72  1.0
  Br  Br1  1  0.61  0.4  0.0  1.0

data_AlZn2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.21
_cell_length_b   4.79
_cell_length_c   5.45
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlZn2Br
_chemical_formula_sum   'Al1 Zn2 Br1'
_cell_volume   83.91
_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
  Zn  Zn1  1  0.0  0.4  0.72  1.0
  Zn  Zn2  1  0.61  0.0  0.72  1.0
  Br  Br3  1  0.61  0.4  0.0  1.0

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