data_Na2HfTl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.13
_cell_length_b   4.82
_cell_length_c   7.13
_cell_angle_alpha   90.0
_cell_angle_beta   96.57
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2HfTl
_chemical_formula_sum   'Na2 Hf1 Tl1'
_cell_volume   106.83
_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  Na1  1  0.08  0.41  0.01  1.0
  Na  Na2  1  0.41  0.0  0.74  1.0
  Hf  Hf0  1  0.97  0.0  0.02  1.0
  Tl  Tl3  1  0.57  0.41  0.85  1.0

data_Na2HfTl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.13
_cell_length_b   4.82
_cell_length_c   7.13
_cell_angle_alpha   90.0
_cell_angle_beta   96.57
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2HfTl
_chemical_formula_sum   'Na2 Hf1 Tl1'
_cell_volume   106.83
_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  0.08  0.41  0.01  1.0
  Na  Na1  1  0.41  0.0  0.74  1.0
  Hf  Hf2  1  0.97  0.0  0.02  1.0
  Tl  Tl3  1  0.57  0.41  0.85  1.0

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