data_HfInBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.31
_cell_length_b   3.31
_cell_length_c   9.02
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfInBr2
_chemical_formula_sum   'Hf1 In1 Br2'
_cell_volume   98.63
_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  0.0  0.0  0.51  1.0
  In  In3  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.65  0.65  0.89  1.0
  Br  Br1  1  0.65  0.65  0.13  1.0

data_HfInBr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.68
_cell_length_b   4.68
_cell_length_c   9.02
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HfInBr2
_chemical_formula_sum   'Hf2 In2 Br4'
_cell_volume   197.26
_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  0.51  1.0
  In  In1  2  0.0  0.0  0.0  1.0
  Br  Br2  2  0.15  0.5  0.13  1.0
  Br  Br3  2  0.15  0.5  0.89  1.0

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