data_NaTiTl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.32
_cell_length_b   10.32
_cell_length_c   10.32
_cell_angle_alpha   18.69
_cell_angle_beta   18.69
_cell_angle_gamma   18.69
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaTiTl2
_chemical_formula_sum   'Na1 Ti1 Tl2'
_cell_volume   98.69
_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
  Ti  Ti1  1  0.0  0.0  0.21  1.0
  Tl  Tl2  1  0.0  0.0  0.96  1.0
  Tl  Tl3  1  0.0  0.0  0.46  1.0

data_NaTiTl2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.81
_cell_length_b   3.35
_cell_length_c   10.32
_cell_angle_alpha   90.0
_cell_angle_beta   100.8
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NaTiTl2
_chemical_formula_sum   'Na2 Ti2 Tl4'
_cell_volume   197.39
_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+1/2, y+1/2, z'
  4  '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
  Na  Na0  2  0.0  0.0  0.0  1.0
  Ti  Ti1  2  0.0  0.0  0.79  1.0
  Tl  Tl2  2  0.0  0.0  0.04  1.0
  Tl  Tl3  2  0.0  0.0  0.54  1.0

Na Ti Tl Tl