data_TiCd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.7
_cell_length_b   5.7
_cell_length_c   5.7
_cell_angle_alpha   100.27
_cell_angle_beta   100.27
_cell_angle_gamma   130.05
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCd2
_chemical_formula_sum   'Ti2 Cd4'
_cell_volume   128.57
_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  0.0  0.61  1.0
  Ti  Ti5  1  0.0  0.0  0.2  1.0
  Cd  Cd0  1  0.52  0.14  0.41  1.0
  Cd  Cd1  1  0.86  0.52  0.41  1.0
  Cd  Cd2  1  0.79  0.14  0.0  1.0
  Cd  Cd3  1  0.14  0.52  0.0  1.0

data_TiCd2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.81
_cell_length_b   5.7
_cell_length_c   5.7
_cell_angle_alpha   79.73
_cell_angle_beta   65.02
_cell_angle_gamma   65.02
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCd2
_chemical_formula_sum   'Ti2 Cd4'
_cell_volume   128.57
_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  0.0  0.39  1.0
  Ti  Ti1  1  0.0  0.0  0.8  1.0
  Cd  Cd2  1  0.14  0.38  0.59  1.0
  Cd  Cd3  1  0.14  0.65  -0.0  1.0
  Cd  Cd4  1  0.52  0.35  0.59  1.0
  Cd  Cd5  1  0.52  0.62  -0.0  1.0

Ti Ti Cd Cd Cd Cd