data_ZrAl2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.98
_cell_length_b   4.98
_cell_length_c   3.27
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrAl2Br
_chemical_formula_sum   'Zr1 Al2 Br1'
_cell_volume   81.06
_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
  Zr  Zr3  1  0.49  0.49  0.0  1.0
  Al  Al0  1  0.49  0.0  0.63  1.0
  Al  Al1  1  0.0  0.49  0.63  1.0
  Br  Br2  1  0.0  0.0  0.0  1.0

data_ZrAl2Br
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.05
_cell_length_b   7.05
_cell_length_c   3.27
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrAl2Br
_chemical_formula_sum   'Zr2 Al4 Br2'
_cell_volume   162.13
_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
  Zr  Zr0  2  0.49  0.0  0.0  1.0
  Al  Al1  4  0.25  0.25  0.63  1.0
  Br  Br2  2  0.0  0.0  0.0  1.0

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