data_NbTl2Cd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.27
_cell_length_b   4.35
_cell_length_c   6.39
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbTl2Cd
_chemical_formula_sum   'Nb1 Tl2 Cd1'
_cell_volume   90.89
_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
  Nb  Nb1  1  0.0  0.0  0.0  1.0
  Tl  Tl2  1  0.63  0.18  0.53  1.0
  Tl  Tl3  1  0.63  0.18  0.87  1.0
  Cd  Cd0  1  0.0  0.0  0.2  1.0

data_NbTl2Cd
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.27
_cell_length_b   4.35
_cell_length_c   6.39
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbTl2Cd
_chemical_formula_sum   'Nb1 Tl2 Cd1'
_cell_volume   90.89
_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
  Nb  Nb0  1  0.0  0.0  0.0  1.0
  Tl  Tl1  1  0.63  0.18  0.53  1.0
  Tl  Tl2  1  0.63  0.18  0.87  1.0
  Cd  Cd3  1  0.0  0.0  0.2  1.0

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