data_CaCd2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.07
_cell_length_b   6.07
_cell_length_c   6.07
_cell_angle_alpha   149.63
_cell_angle_beta   133.44
_cell_angle_gamma   56.61
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCd2B
_chemical_formula_sum   'Ca1 Cd2 B1'
_cell_volume   81.6
_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  0.0  0.0  0.35  1.0
  Cd  Cd2  1  0.59  0.0  0.08  1.0
  Cd  Cd3  1  0.0  0.4  0.27  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_CaCd2B
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.18
_cell_length_b   4.8
_cell_length_c   6.07
_cell_angle_alpha   113.28
_cell_angle_beta   105.19
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCd2B
_chemical_formula_sum   'Ca1 Cd2 B1'
_cell_volume   81.6
_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  0.35  0.35  1.0
  Cd  Cd1  1  0.0  0.08  0.48  1.0
  Cd  Cd2  1  0.6  0.87  0.87  1.0
  B  B3  1  0.0  0.0  0.0  1.0

Ca Cd Cd B