data_NbCd2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.81
_cell_length_b   3.81
_cell_length_c   4.52
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbCd2B
_chemical_formula_sum   'Nb1 Cd2 B1'
_cell_volume   65.5
_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
  Nb  Nb3  1  0.9  0.9  0.0  1.0
  Cd  Cd1  1  0.0  0.9  0.26  1.0
  Cd  Cd2  1  0.9  0.0  0.26  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_NbCd2B
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.38
_cell_length_b   5.38
_cell_length_c   4.52
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NbCd2B
_chemical_formula_sum   'Nb2 Cd4 B2'
_cell_volume   131.0
_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
  Nb  Nb0  2  0.4  0.5  -0.0  1.0
  Cd  Cd1  4  0.45  0.45  0.26  1.0
  B  B2  2  0.0  0.0  0.0  1.0

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