data_NbAl2Tl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.9
_cell_length_b   4.7
_cell_length_c   5.55
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbAl2Tl
_chemical_formula_sum   'Nb1 Al2 Tl1'
_cell_volume   75.63
_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
  Nb  Nb2  1  0.0  0.0  0.0  1.0
  Al  Al0  1  0.45  0.35  0.27  1.0
  Al  Al1  1  0.45  0.35  0.29  1.0
  Tl  Tl3  1  0.45  0.0  0.78  1.0

data_NbAl2Tl
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.9
_cell_length_b   4.7
_cell_length_c   5.55
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbAl2Tl
_chemical_formula_sum   'Nb1 Al2 Tl1'
_cell_volume   75.63
_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
  Nb  Nb0  1  0.0  0.0  0.0  1.0
  Al  Al1  1  0.45  0.35  0.27  1.0
  Al  Al2  1  0.45  0.35  0.29  1.0
  Tl  Tl3  1  0.45  0.0  0.78  1.0

Nb Al Al Tl
Nb Al Al Tl 0 3 - o - 0 3 o o - 1 2 o o o 