data_Na2TlCd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.84
_cell_length_b   5.84
_cell_length_c   5.77
_cell_angle_alpha   100.4
_cell_angle_beta   100.4
_cell_angle_gamma   34.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2TlCd
_chemical_formula_sum   'Na2 Tl1 Cd1'
_cell_volume   110.63
_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  0.95  0.0  0.58  1.0
  Na  Na2  1  0.15  0.0  0.49  1.0
  Tl  Tl3  1  0.08  0.0  0.88  1.0
  Cd  Cd0  1  0.93  0.0  0.22  1.0

data_Na2TlCd
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.51
_cell_length_b   5.77
_cell_length_c   5.84
_cell_angle_alpha   100.4
_cell_angle_beta   107.48
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2TlCd
_chemical_formula_sum   'Na2 Tl1 Cd1'
_cell_volume   110.63
_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  0.49  0.15  1.0
  Na  Na1  1  0.0  0.58  0.95  1.0
  Tl  Tl2  1  0.0  0.88  0.08  1.0
  Cd  Cd3  1  0.0  0.22  0.93  1.0

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