data_KTi2Cd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.73
_cell_length_b   3.73
_cell_length_c   8.21
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTi2Cd
_chemical_formula_sum   'K1 Ti2 Cd1'
_cell_volume   114.56
_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
  K  K1  1  0.0  0.0  0.0  1.0
  Ti  Ti2  1  0.87  0.87  0.95  1.0
  Ti  Ti3  1  0.87  0.87  0.27  1.0
  Cd  Cd0  1  0.0  0.0  0.11  1.0

data_KTi2Cd
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.28
_cell_length_b   5.28
_cell_length_c   8.21
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   KTi2Cd
_chemical_formula_sum   'K2 Ti4 Cd2'
_cell_volume   229.11
_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
  K  K0  2  0.0  0.0  0.0  1.0
  Ti  Ti1  2  0.37  0.5  0.27  1.0
  Ti  Ti2  2  0.37  0.5  0.95  1.0
  Cd  Cd3  2  0.0  0.0  0.11  1.0

K Ti Ti Cd
K Ti Ti Cd 0 1 - - - 0 3 o o o 2 3 + + o 