data_NbTl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.51
_cell_length_b   10.51
_cell_length_c   10.51
_cell_angle_alpha   18.28
_cell_angle_beta   18.28
_cell_angle_gamma   18.28
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbTl3
_chemical_formula_sum   'Nb1 Tl3'
_cell_volume   99.8
_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  0.0  0.0  0.03  1.0
  Tl  Tl2  1  0.0  0.0  0.5  1.0
  Tl  Tl3  1  0.0  0.0  0.97  1.0

data_NbTl3
_symmetry_space_group_name_H-M   C2/m
_cell_length_a   5.78
_cell_length_b   3.34
_cell_length_c   10.51
_cell_angle_alpha   90.0
_cell_angle_beta   100.57
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   12
_chemical_formula_structural   NbTl3
_chemical_formula_sum   'Nb2 Tl6'
_cell_volume   199.6
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-x, y, -z'
  4  'x, -y, z'
  5  'x+1/2, y+1/2, z'
  6  '-x+1/2, -y+1/2, -z'
  7  '-x+1/2, y+1/2, -z'
  8  'x+1/2, -y+1/2, 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  0.0  0.0  0.0  1.0
  Tl  Tl1  4  -0.0  0.0  0.03  1.0
  Tl  Tl2  2  0.0  0.0  0.5  1.0

Nb Tl Tl Tl