data_Na2TiTl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.49
_cell_length_b   6.49
_cell_length_c   6.49
_cell_angle_alpha   150.39
_cell_angle_beta   133.63
_cell_angle_gamma   55.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2TiTl
_chemical_formula_sum   'Na2 Ti1 Tl1'
_cell_volume   97.06
_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  0.66  0.0  0.94  1.0
  Na  Na1  1  0.0  0.55  0.79  1.0
  Ti  Ti2  1  0.0  0.0  0.0  1.0
  Tl  Tl3  1  0.0  0.0  0.73  1.0

data_Na2TiTl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.32
_cell_length_b   5.11
_cell_length_c   6.49
_cell_angle_alpha   113.18
_cell_angle_beta   104.81
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2TiTl
_chemical_formula_sum   'Na2 Ti1 Tl1'
_cell_volume   97.06
_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  0.94  0.28  1.0
  Na  Na1  1  0.45  0.23  0.23  1.0
  Ti  Ti2  1  0.0  0.0  0.0  1.0
  Tl  Tl3  1  0.0  0.73  0.73  1.0

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