data_CdB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.54
_cell_length_b   5.54
_cell_length_c   5.54
_cell_angle_alpha   142.69
_cell_angle_beta   142.69
_cell_angle_gamma   53.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdB
_chemical_formula_sum   'Cd2 B2'
_cell_volume   61.92
_cell_formula_units_Z   2
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  Cd2  1  0.0  0.0  0.94  1.0
  Cd  Cd3  1  0.77  0.0  0.47  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  B  B1  1  0.0  0.77  0.47  1.0

data_CdB
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.54
_cell_length_b   3.54
_cell_length_c   5.54
_cell_angle_alpha   108.65
_cell_angle_beta   108.65
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdB
_chemical_formula_sum   'Cd2 B2'
_cell_volume   61.92
_cell_formula_units_Z   2
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  0.47  0.7  0.7  1.0
  Cd  Cd1  1  0.94  0.94  0.94  1.0
  B  B2  1  0.0  0.0  0.0  1.0
  B  B3  1  0.7  0.47  0.7  1.0

Cd Cd B B
Cd Cd B B 0 2 o o + 1 3 + - o 