data_CaCdB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.15
_cell_length_b   6.03
_cell_length_c   6.03
_cell_angle_alpha   36.02
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCdB2
_chemical_formula_sum   'Ca1 Cd1 B2'
_cell_volume   67.53
_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  Ca2  1  0.0  0.0  0.13  1.0
  Cd  Cd3  1  0.58  0.0  0.51  1.0
  B  B0  1  0.0  0.0  0.76  1.0
  B  B1  1  0.58  0.0  0.49  1.0

data_CaCdB2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.15
_cell_length_b   3.73
_cell_length_c   6.03
_cell_angle_alpha   108.01
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCdB2
_chemical_formula_sum   'Ca1 Cd1 B2'
_cell_volume   67.53
_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  0.0  0.13  0.13  1.0
  Cd  Cd1  1  0.42  0.51  0.51  1.0
  B  B2  1  0.0  0.76  0.76  1.0
  B  B3  1  0.42  0.49  0.49  1.0

Ca Cd B B