data_ZrAlBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.75
_cell_length_b   5.75
_cell_length_c   3.39
_cell_angle_alpha   105.56
_cell_angle_beta   105.56
_cell_angle_gamma   112.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrAlBr2
_chemical_formula_sum   'Zr1 Al1 Br2'
_cell_volume   90.91
_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
  Zr  Zr3  1  0.21  0.0  0.0  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Br  Br1  1  0.6  0.39  0.0  1.0
  Br  Br2  1  0.6  0.61  0.0  1.0

data_ZrAlBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.39
_cell_length_b   5.63
_cell_length_c   5.75
_cell_angle_alpha   118.3
_cell_angle_beta   105.56
_cell_angle_gamma   93.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrAlBr2
_chemical_formula_sum   'Zr1 Al1 Br2'
_cell_volume   90.91
_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
  Zr  Zr0  1  0.0  0.0  0.21  1.0
  Al  Al1  1  0.0  0.0  0.0  1.0
  Br  Br2  1  0.39  0.39  0.99  1.0
  Br  Br3  1  0.61  0.61  0.22  1.0

Zr Al Br Br