data_TiCd3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.12
_cell_length_b   6.12
_cell_length_c   9.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCd3
_chemical_formula_sum   'Ti4 Cd12'
_cell_volume   322.21
_cell_formula_units_Z   4
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  Ti12  1  0.0  0.0  0.0  1.0
  Ti  Ti13  1  0.0  0.0  0.97  1.0
  Ti  Ti14  1  0.0  0.53  0.48  1.0
  Ti  Ti15  1  0.06  0.77  0.45  1.0
  Cd  Cd0  1  0.47  0.65  0.0  1.0
  Cd  Cd1  1  0.47  0.65  0.97  1.0
  Cd  Cd2  1  0.0  0.73  0.45  1.0
  Cd  Cd3  1  0.44  0.43  0.45  1.0
  Cd  Cd4  1  0.5  0.87  0.48  1.0
  Cd  Cd5  1  0.06  0.0  0.0  1.0
  Cd  Cd6  1  0.06  0.0  0.97  1.0
  Cd  Cd7  1  0.53  0.65  0.0  1.0
  Cd  Cd8  1  0.53  0.65  0.97  1.0
  Cd  Cd9  1  0.56  0.43  0.45  1.0
  Cd  Cd10  1  0.62  0.87  0.48  1.0
  Cd  Cd11  1  0.06  0.57  0.48  1.0

data_TiCd3
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.12
_cell_length_b   6.12
_cell_length_c   9.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCd3
_chemical_formula_sum   'Ti4 Cd12'
_cell_volume   322.21
_cell_formula_units_Z   4
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  Ti0  1  0.0  0.0  0.0  1.0
  Ti  Ti1  1  0.0  0.0  0.97  1.0
  Ti  Ti2  1  0.0  0.53  0.48  1.0
  Ti  Ti3  1  0.06  0.77  0.45  1.0
  Cd  Cd4  1  0.0  0.73  0.45  1.0
  Cd  Cd5  1  0.06  0.0  0.0  1.0
  Cd  Cd6  1  0.06  0.0  0.97  1.0
  Cd  Cd7  1  0.06  0.57  0.48  1.0
  Cd  Cd8  1  0.44  0.43  0.45  1.0
  Cd  Cd9  1  0.47  0.65  0.0  1.0
  Cd  Cd10  1  0.47  0.65  0.97  1.0
  Cd  Cd11  1  0.5  0.87  0.48  1.0
  Cd  Cd12  1  0.53  0.65  0.0  1.0
  Cd  Cd13  1  0.53  0.65  0.97  1.0
  Cd  Cd14  1  0.56  0.43  0.45  1.0
  Cd  Cd15  1  0.62  0.87  0.48  1.0

Ti Ti Ti Ti Cd Cd Cd Cd Cd Cd Cd Cd Cd Cd Cd Cd