data_TiCd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.0
_cell_length_b   3.0
_cell_length_c   15.92
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCd2
_chemical_formula_sum   'Ti2 Cd4'
_cell_volume   123.71
_cell_formula_units_Z   2
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  Ti4  1  0.0  0.73  0.98  1.0
  Ti  Ti5  1  0.5  0.86  0.94  1.0
  Cd  Cd0  1  0.0  0.0  0.49  1.0
  Cd  Cd1  1  0.0  0.0  0.45  1.0
  Cd  Cd2  1  0.0  0.0  0.43  1.0
  Cd  Cd3  1  0.0  0.0  0.47  1.0

data_TiCd2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.0
_cell_length_b   3.0
_cell_length_c   15.92
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCd2
_chemical_formula_sum   'Ti2 Cd4'
_cell_volume   123.71
_cell_formula_units_Z   2
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  0.73  0.98  1.0
  Ti  Ti1  1  0.5  0.86  0.94  1.0
  Cd  Cd2  1  0.0  0.0  0.43  1.0
  Cd  Cd3  1  0.0  0.0  0.45  1.0
  Cd  Cd4  1  0.0  0.0  0.47  1.0
  Cd  Cd5  1  0.0  0.0  0.49  1.0

Ti Ti Cd Cd Cd Cd
Ti Ti Cd Cd Cd Cd 0 1 o o o 2 5 o o o 3 4 o o o 