data_Nb2TlSn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.11
_cell_length_b   3.11
_cell_length_c   9.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   110.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2TlSn
_chemical_formula_sum   'Nb2 Tl1 Sn1'
_cell_volume   90.17
_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  0.68  1.0
  Nb  Nb1  1  0.77  0.0  0.67  1.0
  Tl  Tl3  1  0.77  0.0  0.27  1.0
  Sn  Sn2  1  0.0  0.0  0.29  1.0

data_Nb2TlSn
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.11
_cell_length_b   3.11
_cell_length_c   9.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   110.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2TlSn
_chemical_formula_sum   'Nb2 Tl1 Sn1'
_cell_volume   90.17
_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  0.68  1.0
  Nb  Nb1  1  0.77  0.0  0.67  1.0
  Tl  Tl2  1  0.77  0.0  0.27  1.0
  Sn  Sn3  1  0.0  0.0  0.29  1.0

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