data_NaTa2Cd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.79
_cell_length_b   5.45
_cell_length_c   5.28
_cell_angle_alpha   90.0
_cell_angle_beta   97.76
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaTa2Cd
_chemical_formula_sum   'Na1 Ta2 Cd1'
_cell_volume   79.48
_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
  Na  Na1  1  0.0  0.0  0.0  1.0
  Ta  Ta2  1  0.17  0.72  0.91  1.0
  Ta  Ta3  1  0.91  0.72  0.32  1.0
  Cd  Cd0  1  0.04  0.0  0.62  1.0

data_NaTa2Cd
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.79
_cell_length_b   5.28
_cell_length_c   5.45
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   97.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaTa2Cd
_chemical_formula_sum   'Na1 Ta2 Cd1'
_cell_volume   79.48
_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
  Na  Na0  1  0.0  0.0  0.0  1.0
  Ta  Ta1  1  0.09  0.68  0.28  1.0
  Ta  Ta2  1  0.83  0.09  0.28  1.0
  Cd  Cd3  1  0.96  0.38  0.0  1.0

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