data_Ta3Cd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.98
_cell_length_b   5.98
_cell_length_c   4.85
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta3Cd
_chemical_formula_sum   'Ta6 Cd2'
_cell_volume   150.4
_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
  Ta  Ta2  1  0.0  0.66  0.64  1.0
  Ta  Ta3  1  0.99  0.52  0.21  1.0
  Ta  Ta4  1  0.55  0.35  0.64  1.0
  Ta  Ta5  1  0.44  0.83  0.21  1.0
  Ta  Ta6  1  0.45  0.35  0.64  1.0
  Ta  Ta7  1  0.54  0.83  0.21  1.0
  Cd  Cd0  1  0.99  0.73  0.64  1.0
  Cd  Cd1  1  0.0  0.45  0.21  1.0

data_Ta3Cd
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.85
_cell_length_b   5.98
_cell_length_c   5.98
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Ta3Cd
_chemical_formula_sum   'Ta6 Cd2'
_cell_volume   150.4
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.21  0.05  0.26  1.0
  Ta  Ta1  2  0.21  0.5  0.57  1.0
  Ta  Ta2  2  0.21  0.95  0.26  1.0
  Cd  Cd3  2  0.21  0.5  0.64  1.0

Ta Ta Ta Ta Ta Ta Cd Cd
Ta Ta Ta Ta Ta Ta Cd Cd 0 6 - o o 1 7 + o o 2 4 o o o 3 5 o o o 