data_Ta2TiCd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   5.15
_cell_angle_alpha   99.41
_cell_angle_beta   99.41
_cell_angle_gamma   32.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2TiCd
_chemical_formula_sum   'Ta2 Ti1 Cd1'
_cell_volume   74.41
_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  Ta1  1  0.3  0.0  0.26  1.0
  Ta  Ta2  1  0.83  0.0  0.82  1.0
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Cd  Cd0  1  0.56  0.0  0.54  1.0

data_Ta2TiCd
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.93
_cell_length_b   5.15
_cell_length_c   5.21
_cell_angle_alpha   99.41
_cell_angle_beta   106.34
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2TiCd
_chemical_formula_sum   'Ta2 Ti1 Cd1'
_cell_volume   74.41
_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  Ta0  1  0.0  0.26  0.3  1.0
  Ta  Ta1  1  0.0  0.82  0.83  1.0
  Ti  Ti2  1  0.0  0.0  0.0  1.0
  Cd  Cd3  1  0.0  0.54  0.56  1.0

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