data_TaAlCd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.61
_cell_length_b   5.61
_cell_length_c   4.96
_cell_angle_alpha   105.68
_cell_angle_beta   105.68
_cell_angle_gamma   30.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaAlCd2
_chemical_formula_sum   'Ta1 Al1 Cd2'
_cell_volume   76.6
_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  Ta3  1  0.71  0.0  0.38  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Cd  Cd1  1  0.67  0.0  0.56  1.0
  Cd  Cd2  1  0.75  0.0  0.2  1.0

data_TaAlCd2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.98
_cell_length_b   4.96
_cell_length_c   5.61
_cell_angle_alpha   105.68
_cell_angle_beta   105.41
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaAlCd2
_chemical_formula_sum   'Ta1 Al1 Cd2'
_cell_volume   76.6
_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  0.38  0.71  1.0
  Al  Al1  1  0.0  0.0  0.0  1.0
  Cd  Cd2  1  0.0  0.2  0.75  1.0
  Cd  Cd3  1  0.0  0.56  0.67  1.0

Ta Al Cd Cd
Ta Al Cd Cd 0 2 o o o 0 3 o o o 1 3 - o o 