data_TiCd2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.99
_cell_length_b   8.99
_cell_length_c   8.99
_cell_angle_alpha   19.21
_cell_angle_beta   19.21
_cell_angle_gamma   19.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCd2B
_chemical_formula_sum   'Ti1 Cd2 B1'
_cell_volume   68.8
_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
  Ti  Ti3  1  0.0  0.0  0.24  1.0
  Cd  Cd1  1  0.0  0.0  0.52  1.0
  Cd  Cd2  1  0.0  0.0  0.95  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_TiCd2B
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.2
_cell_length_b   3.0
_cell_length_c   8.99
_cell_angle_alpha   90.0
_cell_angle_beta   101.11
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiCd2B
_chemical_formula_sum   'Ti2 Cd4 B2'
_cell_volume   137.61
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Ti  Ti0  2  0.0  0.0  0.76  1.0
  Cd  Cd1  2  0.0  0.0  0.05  1.0
  Cd  Cd2  2  0.0  0.0  0.48  1.0
  B  B3  2  0.0  0.0  0.0  1.0

Ti Cd Cd B