data_HfBi2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.84
_cell_length_b   3.84
_cell_length_c   7.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfBi2Br
_chemical_formula_sum   'Hf1 Bi2 Br1'
_cell_volume   112.64
_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  0.0  0.0  0.81  1.0
  Bi  Bi0  1  0.92  0.92  0.39  1.0
  Bi  Bi1  1  0.92  0.92  0.24  1.0
  Br  Br2  1  0.0  0.0  0.0  1.0

data_HfBi2Br
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.44
_cell_length_b   5.44
_cell_length_c   7.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HfBi2Br
_chemical_formula_sum   'Hf2 Bi4 Br2'
_cell_volume   225.27
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.81  1.0
  Bi  Bi1  2  0.42  0.5  0.24  1.0
  Bi  Bi2  2  0.42  0.5  0.39  1.0
  Br  Br3  2  0.0  0.0  0.0  1.0

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