data_CaCd2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.19
_cell_length_b   3.19
_cell_length_c   7.9
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   92.66
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCd2B
_chemical_formula_sum   'Ca1 Cd2 B1'
_cell_volume   80.46
_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
  Ca  Ca1  1  0.2  0.0  0.4  1.0
  Cd  Cd2  1  0.0  0.0  0.77  1.0
  Cd  Cd3  1  0.2  0.0  0.49  1.0
  B  B0  1  0.0  0.0  0.1  1.0

data_CaCd2B
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.19
_cell_length_b   3.19
_cell_length_c   7.9
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   92.66
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCd2B
_chemical_formula_sum   'Ca1 Cd2 B1'
_cell_volume   80.46
_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
  Ca  Ca0  1  0.2  0.0  0.4  1.0
  Cd  Cd1  1  0.0  0.0  0.77  1.0
  Cd  Cd2  1  0.2  0.0  0.49  1.0
  B  B3  1  0.0  0.0  0.1  1.0

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