data_HfBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.39
_cell_length_b   3.63
_cell_length_c   6.49
_cell_angle_alpha   90.0
_cell_angle_beta   113.16
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfBr3
_chemical_formula_sum   'Hf1 Br3'
_cell_volume   116.57
_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  0.69  0.0  0.0  1.0
  Br  Br0  1  0.09  0.81  0.03  1.0
  Br  Br1  1  0.0  0.0  0.0  1.0
  Br  Br2  1  0.74  0.81  0.93  1.0

data_HfBr3
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.63
_cell_length_b   5.39
_cell_length_c   6.49
_cell_angle_alpha   113.16
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfBr3
_chemical_formula_sum   'Hf1 Br3'
_cell_volume   116.57
_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  0.0  0.31  0.0  1.0
  Br  Br1  1  0.0  0.0  0.0  1.0
  Br  Br2  1  0.19  0.26  0.07  1.0
  Br  Br3  1  0.19  0.91  0.97  1.0

Hf Br Br Br
Hf Br Br Br 0 3 o - - 1 2 o + o 