data_KTiCd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.0
_cell_length_b   5.0
_cell_length_c   7.78
_cell_angle_alpha   94.01
_cell_angle_beta   94.01
_cell_angle_gamma   34.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTiCd2
_chemical_formula_sum   'K1 Ti1 Cd2'
_cell_volume   108.66
_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  K2  1  0.0  0.0  0.0  1.0
  Ti  Ti3  1  0.49  0.0  0.88  1.0
  Cd  Cd0  1  0.9  0.0  0.28  1.0
  Cd  Cd1  1  0.08  0.0  0.47  1.0

data_KTiCd2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.93
_cell_length_b   5.0
_cell_length_c   7.78
_cell_angle_alpha   94.01
_cell_angle_beta   90.0
_cell_angle_gamma   107.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTiCd2
_chemical_formula_sum   'K1 Ti1 Cd2'
_cell_volume   108.66
_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  K0  1  0.0  0.0  0.0  1.0
  Ti  Ti1  1  0.0  0.51  0.12  1.0
  Cd  Cd2  1  0.0  0.1  0.72  1.0
  Cd  Cd3  1  0.0  0.92  0.53  1.0

K Ti Cd Cd