data_NbTl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.61
_cell_length_b   6.61
_cell_length_c   4.84
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   102.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbTl3
_chemical_formula_sum   'Nb2 Tl6'
_cell_volume   205.84
_cell_formula_units_Z   2
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  0.12  0.24  0.63  1.0
  Nb  Nb1  1  0.12  0.76  0.21  1.0
  Tl  Tl2  1  0.12  0.14  0.63  1.0
  Tl  Tl3  1  0.12  0.86  0.21  1.0
  Tl  Tl4  1  0.98  0.57  0.63  1.0
  Tl  Tl5  1  0.26  0.43  0.21  1.0
  Tl  Tl6  1  0.98  0.43  0.21  1.0
  Tl  Tl7  1  0.26  0.57  0.63  1.0

data_NbTl3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.84
_cell_length_b   6.61
_cell_length_c   6.61
_cell_angle_alpha   102.89
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   NbTl3
_chemical_formula_sum   'Nb2 Tl6'
_cell_volume   205.84
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.21  0.0  0.24  1.0
  Tl  Tl1  2  0.21  0.0  0.14  1.0
  Tl  Tl2  2  0.21  0.86  0.57  1.0
  Tl  Tl3  2  0.21  0.14  0.57  1.0

Nb Nb Tl Tl Tl Tl Tl Tl
Nb Nb Tl Tl Tl Tl Tl Tl 0 2 o o o 0 7 o o o 1 3 o o o 1 6 - o o 4 6 o o o 4 7 + o o 5 7 o o o 5 6 - o o 