data_NbTl2Sn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.39
_cell_length_b   6.39
_cell_length_c   3.25
_cell_angle_alpha   104.52
_cell_angle_beta   104.52
_cell_angle_gamma   121.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbTl2Sn
_chemical_formula_sum   'Nb1 Tl2 Sn1'
_cell_volume   96.2
_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  Tl2  1  0.55  0.21  0.0  1.0
  Tl  Tl3  1  0.55  0.79  0.0  1.0
  Sn  Sn1  1  0.1  0.0  0.0  1.0

data_NbTl2Sn
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.25
_cell_length_b   5.31
_cell_length_c   6.39
_cell_angle_alpha   114.42
_cell_angle_beta   104.52
_cell_angle_gamma   90.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbTl2Sn
_chemical_formula_sum   'Nb1 Tl2 Sn1'
_cell_volume   96.2
_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  0.21  0.21  0.76  1.0
  Tl  Tl2  1  0.79  0.79  0.34  1.0
  Sn  Sn3  1  0.0  0.0  0.1  1.0

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