data_BaTiCd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.5
_cell_length_b   10.5
_cell_length_c   10.5
_cell_angle_alpha   19.06
_cell_angle_beta   19.06
_cell_angle_gamma   19.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTiCd2
_chemical_formula_sum   'Ba1 Ti1 Cd2'
_cell_volume   107.98
_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
  Ba  Ba0  1  0.0  0.0  0.46  1.0
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Cd  Cd1  1  0.0  0.0  0.76  1.0
  Cd  Cd2  1  0.0  0.0  0.17  1.0

data_BaTiCd2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.02
_cell_length_b   3.48
_cell_length_c   10.5
_cell_angle_alpha   90.0
_cell_angle_beta   101.02
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaTiCd2
_chemical_formula_sum   'Ba2 Ti2 Cd4'
_cell_volume   215.96
_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
  Ba  Ba0  2  0.0  0.0  0.54  1.0
  Ti  Ti1  2  0.0  0.0  0.0  1.0
  Cd  Cd2  2  0.0  0.0  0.24  1.0
  Cd  Cd3  2  0.0  0.0  0.83  1.0

Ba Ti Cd Cd