data_Cd3B2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.31
_cell_length_b   9.31
_cell_length_c   9.31
_cell_angle_alpha   20.25
_cell_angle_beta   20.25
_cell_angle_gamma   20.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cd3B2
_chemical_formula_sum   'Cd3 B2'
_cell_volume   84.45
_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  Cd2  1  0.0  0.0  0.0  1.0
  Cd  Cd3  1  0.0  0.0  0.52  1.0
  Cd  Cd4  1  0.0  0.0  0.82  1.0
  B  B0  1  0.0  0.0  0.78  1.0
  B  B1  1  0.0  0.0  0.55  1.0

data_Cd3B2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.67
_cell_length_b   3.27
_cell_length_c   9.31
_cell_angle_alpha   90.0
_cell_angle_beta   101.71
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Cd3B2
_chemical_formula_sum   'Cd6 B4'
_cell_volume   168.9
_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
  Cd  Cd0  2  -0.0  0.0  0.48  1.0
  Cd  Cd1  2  0.0  0.0  0.0  1.0
  Cd  Cd2  2  0.0  0.0  0.18  1.0
  B  B3  2  -0.0  0.0  0.45  1.0
  B  B4  2  -0.0  0.0  0.22  1.0

Cd Cd Cd B B
Cd Cd Cd B B 0 3 o o - 0 2 o o - 1 4 o o o 2 3 o o o 