data_LiHf2Tl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.08
_cell_length_b   5.33
_cell_length_c   5.25
_cell_angle_alpha   90.0
_cell_angle_beta   96.27
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiHf2Tl
_chemical_formula_sum   'Li1 Hf2 Tl1'
_cell_volume   85.67
_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
  Li  Li2  1  0.0  0.0  0.0  1.0
  Hf  Hf0  1  0.22  0.67  0.27  1.0
  Hf  Hf1  1  0.29  0.67  0.95  1.0
  Tl  Tl3  1  0.25  0.0  0.61  1.0

data_LiHf2Tl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.08
_cell_length_b   5.25
_cell_length_c   5.33
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   96.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiHf2Tl
_chemical_formula_sum   'Li1 Hf2 Tl1'
_cell_volume   85.67
_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
  Li  Li0  1  0.0  0.0  0.0  1.0
  Hf  Hf1  1  0.71  0.05  0.33  1.0
  Hf  Hf2  1  0.78  0.73  0.33  1.0
  Tl  Tl3  1  0.75  0.39  0.0  1.0

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