data_CdBr5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.29
_cell_length_b   8.29
_cell_length_c   7.18
_cell_angle_alpha   100.01
_cell_angle_beta   100.01
_cell_angle_gamma   27.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdBr5
_chemical_formula_sum   'Cd1 Br5'
_cell_volume   221.11
_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
  Cd  Cd5  1  0.38  0.0  0.76  1.0
  Br  Br0  1  0.53  0.0  1.0  1.0
  Br  Br1  1  0.74  0.0  0.38  1.0
  Br  Br2  1  0.37  0.0  0.89  1.0
  Br  Br3  1  0.94  0.0  0.43  1.0
  Br  Br4  1  0.05  0.0  0.61  1.0

data_CdBr5
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.88
_cell_length_b   7.18
_cell_length_c   8.29
_cell_angle_alpha   100.01
_cell_angle_beta   103.54
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdBr5
_chemical_formula_sum   'Cd1 Br5'
_cell_volume   221.11
_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
  Cd  Cd0  1  0.0  0.76  0.38  1.0
  Br  Br1  1  0.0  0.38  0.74  1.0
  Br  Br2  1  0.0  0.43  0.94  1.0
  Br  Br3  1  0.0  0.61  0.05  1.0
  Br  Br4  1  0.0  0.89  0.37  1.0
  Br  Br5  1  0.0  1.0  0.53  1.0

Cd Br Br Br Br Br
Cd Br Br Br Br Br 0 3 o o o 1 3 o o o 2 4 o o o 4 5 + o o 