data_CdCu2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.99
_cell_length_b   3.99
_cell_length_c   5.41
_cell_angle_alpha   116.41
_cell_angle_beta   116.41
_cell_angle_gamma   49.62
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdCu2B
_chemical_formula_sum   'Cd1 Cu2 B1'
_cell_volume   57.05
_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  0.29  0.0  0.36  1.0
  Cu  Cu2  1  0.88  0.0  0.17  1.0
  Cu  Cu3  1  0.71  0.0  0.54  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_CdCu2B
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.35
_cell_length_b   3.99
_cell_length_c   5.09
_cell_angle_alpha   71.91
_cell_angle_beta   70.83
_cell_angle_gamma   65.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdCu2B
_chemical_formula_sum   'Cd1 Cu2 B1'
_cell_volume   57.05
_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  0.94  0.36  1.0
  Cu  Cu1  1  0.0  0.17  0.54  1.0
  Cu  Cu2  1  0.0  0.71  0.17  1.0
  B  B3  1  0.0  0.0  0.0  1.0

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