data_Hf2BBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.34
_cell_length_b   4.02
_cell_length_c   5.4
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2BBr
_chemical_formula_sum   'Hf2 B1 Br1'
_cell_volume   72.39
_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  0.67  0.01  0.0  1.0
  Hf  Hf3  1  0.0  0.01  0.7  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  Br  Br1  1  0.67  0.0  0.7  1.0

data_Hf2BBr
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.34
_cell_length_b   4.02
_cell_length_c   5.4
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Hf2BBr
_chemical_formula_sum   'Hf2 B1 Br1'
_cell_volume   72.39
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.0  0.7  1.0
  Hf  Hf1  1  0.67  0.0  -0.0  1.0
  B  B2  1  0.0  0.0  0.0  1.0
  Br  Br3  1  0.67  0.0  0.7  1.0

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