data_TaTiCd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.95
_cell_length_b   2.95
_cell_length_c   8.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaTiCd2
_chemical_formula_sum   'Ta1 Ti1 Cd2'
_cell_volume   75.0
_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
  Ta  Ta2  1  0.0  0.0  0.32  1.0
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Cd  Cd0  1  0.47  0.47  0.12  1.0
  Cd  Cd1  1  0.47  0.47  0.51  1.0

data_TaTiCd2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.17
_cell_length_b   4.17
_cell_length_c   8.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TaTiCd2
_chemical_formula_sum   'Ta2 Ti2 Cd4'
_cell_volume   150.01
_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
  Ta  Ta0  2  0.0  0.0  0.32  1.0
  Ti  Ti1  2  0.0  0.0  0.0  1.0
  Cd  Cd2  2  0.47  0.0  0.12  1.0
  Cd  Cd3  2  0.47  0.0  0.51  1.0

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