data_Hf2Br3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.69
_cell_length_b   4.69
_cell_length_c   6.3
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2Br3
_chemical_formula_sum   'Hf2 Br3'
_cell_volume   120.07
_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  0.34  0.35  0.8  1.0
  Hf  Hf4  1  0.0  0.71  0.5  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0
  Br  Br1  1  0.34  0.35  0.22  1.0
  Br  Br2  1  0.0  0.71  0.09  1.0

data_Hf2Br3
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.69
_cell_length_b   4.69
_cell_length_c   6.3
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2Br3
_chemical_formula_sum   'Hf2 Br3'
_cell_volume   120.07
_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  0.71  0.5  1.0
  Hf  Hf1  1  0.34  0.35  0.8  1.0
  Br  Br2  1  -0.0  0.71  0.09  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0
  Br  Br4  1  0.34  0.35  0.22  1.0

Hf Hf Br Br Br
Hf Hf Br Br Br 0 2 o o + 0 1 + o o 0 1 o o o 0 1 o - o 0 3 o o + 1 3 - o o 1 3 o o o 1 3 o + o 1 2 o + o 1 2 o + + 1 4 o o o 1 4 o o + 2 4 o - o 2 3 o o o 