data_CdCo2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.41
_cell_length_b   4.41
_cell_length_c   4.41
_cell_angle_alpha   131.03
_cell_angle_beta   131.03
_cell_angle_gamma   71.77
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdCo2B
_chemical_formula_sum   'Cd1 Co2 B1'
_cell_volume   47.82
_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  Cd1  1  0.83  0.0  0.79  1.0
  Co  Co2  1  0.0  0.0  0.57  1.0
  Co  Co3  1  0.0  0.83  0.79  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_CdCo2B
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.66
_cell_length_b   3.66
_cell_length_c   4.41
_cell_angle_alpha   114.49
_cell_angle_beta   114.49
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdCo2B
_chemical_formula_sum   'Cd1 Co2 B1'
_cell_volume   47.82
_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  0.21  0.0  0.04  1.0
  Co  Co1  1  0.04  0.83  0.04  1.0
  Co  Co2  1  0.43  0.0  0.43  1.0
  B  B3  1  0.0  0.0  0.0  1.0

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