data_HfAlBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.84
_cell_length_b   6.84
_cell_length_c   6.84
_cell_angle_alpha   152.12
_cell_angle_beta   137.25
_cell_angle_gamma   51.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfAlBr2
_chemical_formula_sum   'Hf1 Al1 Br2'
_cell_volume   101.22
_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
  Hf  Hf3  1  0.65  0.0  0.02  1.0
  Al  Al0  1  0.0  0.0  0.35  1.0
  Br  Br1  1  0.65  0.0  0.25  1.0
  Br  Br2  1  0.0  0.0  0.86  1.0

data_HfAlBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.3
_cell_length_b   4.99
_cell_length_c   6.84
_cell_angle_alpha   111.38
_cell_angle_beta   103.94
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfAlBr2
_chemical_formula_sum   'Hf1 Al1 Br2'
_cell_volume   101.22
_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
  Hf  Hf0  1  0.63  0.98  0.63  1.0
  Al  Al1  1  0.65  0.65  0.65  1.0
  Br  Br2  1  0.14  0.14  0.14  1.0
  Br  Br3  1  0.4  0.75  0.4  1.0

Hf Al Br Br