data_HfCd2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.22
_cell_length_b   3.22
_cell_length_c   9.39
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfCd2Br
_chemical_formula_sum   'Hf1 Cd2 Br1'
_cell_volume   97.29
_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  0.61  0.61  0.66  1.0
  Cd  Cd1  1  0.61  0.61  0.43  1.0
  Cd  Cd2  1  0.0  0.0  0.57  1.0
  Br  Br0  1  0.0  0.0  0.41  1.0

data_HfCd2Br
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.55
_cell_length_b   4.55
_cell_length_c   9.39
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HfCd2Br
_chemical_formula_sum   'Hf2 Cd4 Br2'
_cell_volume   194.58
_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  0.11  0.5  0.66  1.0
  Cd  Cd1  2  0.0  0.0  0.57  1.0
  Cd  Cd2  2  0.11  0.5  0.43  1.0
  Br  Br3  2  0.0  0.0  0.41  1.0

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