data_NaTl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.56
_cell_length_b   4.89
_cell_length_c   6.9
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaTl3
_chemical_formula_sum   'Na1 Tl3'
_cell_volume   120.25
_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
  Na  Na0  1  0.0  0.0  0.0  1.0
  Tl  Tl1  1  0.78  0.45  0.17  1.0
  Tl  Tl2  1  0.0  0.0  0.45  1.0
  Tl  Tl3  1  0.78  0.45  0.73  1.0

data_NaTl3
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.56
_cell_length_b   4.89
_cell_length_c   6.9
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaTl3
_chemical_formula_sum   'Na1 Tl3'
_cell_volume   120.25
_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
  Na  Na0  1  0.0  0.0  0.0  1.0
  Tl  Tl1  1  0.0  0.0  0.45  1.0
  Tl  Tl2  1  0.78  0.45  0.17  1.0
  Tl  Tl3  1  0.78  0.45  0.73  1.0

Na Tl Tl Tl
Na Tl Tl Tl 0 3 - - - 0 3 - o - 0 1 - - o 0 1 - o o 0 2 o o o 0 2 o o - 1 2 + o o 1 2 + + o 1 3 o o - 2 3 - - o 2 3 - o o 2 2 + o o 3 3 + o o 