data_Hf2SeBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.45
_cell_length_b   3.45
_cell_length_c   8.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2SeBr
_chemical_formula_sum   'Hf2 Se1 Br1'
_cell_volume   101.02
_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  Hf1  1  0.0  0.0  0.29  1.0
  Hf  Hf2  1  0.72  0.72  0.25  1.0
  Se  Se3  1  0.0  0.0  0.34  1.0
  Br  Br0  1  0.72  0.72  0.87  1.0

data_Hf2SeBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.88
_cell_length_b   4.88
_cell_length_c   8.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Hf2SeBr
_chemical_formula_sum   'Hf4 Se2 Br2'
_cell_volume   202.04
_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  0.29  1.0
  Hf  Hf1  2  0.22  0.5  0.25  1.0
  Se  Se2  2  0.0  0.0  0.34  1.0
  Br  Br3  2  0.22  0.5  0.87  1.0

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