data_Nb3Tl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.64
_cell_length_b   5.64
_cell_length_c   5.64
_cell_angle_alpha   117.18
_cell_angle_beta   117.18
_cell_angle_gamma   117.18
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb3Tl
_chemical_formula_sum   'Nb3 Tl1'
_cell_volume   76.9
_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  0.41  0.61  0.96  1.0
  Nb  Nb1  1  0.59  0.61  0.96  1.0
  Nb  Nb2  1  0.0  0.78  0.96  1.0
  Tl  Tl3  1  0.0  0.0  0.0  1.0

data_Nb3Tl
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.87
_cell_length_b   5.64
_cell_length_c   5.64
_cell_angle_alpha   117.18
_cell_angle_beta   99.77
_cell_angle_gamma   99.77
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb3Tl
_chemical_formula_sum   'Nb3 Tl1'
_cell_volume   76.9
_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  0.96  0.37  0.35  1.0
  Nb  Nb1  1  0.96  0.55  0.35  1.0
  Nb  Nb2  1  0.96  0.96  0.18  1.0
  Tl  Tl3  1  0.0  0.0  0.0  1.0

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