data_NaTi2Tl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.84
_cell_length_b   5.84
_cell_length_c   5.84
_cell_angle_alpha   146.74
_cell_angle_beta   127.79
_cell_angle_gamma   63.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaTi2Tl
_chemical_formula_sum   'Na1 Ti2 Tl1'
_cell_volume   85.33
_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  0.51  1.0
  Ti  Ti1  1  0.67  0.0  0.22  1.0
  Ti  Ti2  1  0.0  0.0  0.28  1.0
  Tl  Tl3  1  0.67  0.0  0.9  1.0

data_NaTi2Tl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.34
_cell_length_b   5.14
_cell_length_c   5.84
_cell_angle_alpha   116.11
_cell_angle_beta   106.63
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaTi2Tl
_chemical_formula_sum   'Na1 Ti2 Tl1'
_cell_volume   85.33
_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  0.51  0.51  1.0
  Ti  Ti1  1  0.0  0.22  0.55  1.0
  Ti  Ti2  1  0.0  0.28  0.28  1.0
  Tl  Tl3  1  0.0  0.9  0.22  1.0

Na Ti Ti Tl