data_ZrAlBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.94
_cell_length_b   9.94
_cell_length_c   9.94
_cell_angle_alpha   19.9
_cell_angle_beta   19.9
_cell_angle_gamma   19.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrAlBr2
_chemical_formula_sum   'Zr1 Al1 Br2'
_cell_volume   99.56
_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  0.0  0.0  0.5  1.0
  Al  Al0  1  0.0  0.0  0.99  1.0
  Br  Br1  1  0.0  0.0  0.69  1.0
  Br  Br2  1  0.0  0.0  0.65  1.0

data_ZrAlBr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.95
_cell_length_b   3.44
_cell_length_c   9.94
_cell_angle_alpha   90.0
_cell_angle_beta   101.51
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrAlBr2
_chemical_formula_sum   'Zr2 Al2 Br4'
_cell_volume   199.13
_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  0.0  0.0  0.5  1.0
  Al  Al1  2  0.0  0.0  0.01  1.0
  Br  Br2  2  0.0  0.0  0.31  1.0
  Br  Br3  2  0.0  0.0  0.35  1.0

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