data_HfSeBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.95
_cell_length_b   3.63
_cell_length_c   7.67
_cell_angle_alpha   90.0
_cell_angle_beta   103.37
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfSeBr2
_chemical_formula_sum   'Hf1 Se1 Br2'
_cell_volume   107.14
_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  Hf2  1  0.32  0.82  0.12  1.0
  Se  Se3  1  0.29  0.0  0.39  1.0
  Br  Br0  1  0.31  0.82  0.51  1.0
  Br  Br1  1  0.35  0.0  0.18  1.0

data_HfSeBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.63
_cell_length_b   3.95
_cell_length_c   7.67
_cell_angle_alpha   103.37
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfSeBr2
_chemical_formula_sum   'Hf1 Se1 Br2'
_cell_volume   107.14
_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  0.18  0.68  0.88  1.0
  Se  Se1  1  0.0  0.71  0.61  1.0
  Br  Br2  1  0.0  0.65  0.82  1.0
  Br  Br3  1  0.18  0.69  0.49  1.0

Hf Se Br Br