data_HfB2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.29
_cell_length_b   5.29
_cell_length_c   5.29
_cell_angle_alpha   141.4
_cell_angle_beta   141.4
_cell_angle_gamma   55.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfB2Br
_chemical_formula_sum   'Hf1 B2 Br1'
_cell_volume   57.16
_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  0.75  0.0  0.34  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  B  B1  1  0.0  0.75  0.34  1.0
  Br  Br2  1  0.0  0.0  0.68  1.0

data_HfB2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.5
_cell_length_b   3.5
_cell_length_c   5.29
_cell_angle_alpha   109.3
_cell_angle_beta   109.3
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfB2Br
_chemical_formula_sum   'Hf1 B2 Br1'
_cell_volume   57.16
_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  0.34  0.59  0.59  1.0
  B  B1  1  0.0  0.0  0.0  1.0
  B  B2  1  0.59  0.34  0.59  1.0
  Br  Br3  1  0.68  0.68  0.68  1.0

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