data_Li2HfTl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.15
_cell_length_b   6.15
_cell_length_c   2.95
_cell_angle_alpha   102.75
_cell_angle_beta   102.75
_cell_angle_gamma   120.64
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2HfTl
_chemical_formula_sum   'Li2 Hf1 Tl1'
_cell_volume   86.04
_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  Li1  1  0.87  0.67  0.32  1.0
  Li  Li2  1  0.87  0.33  0.32  1.0
  Hf  Hf0  1  0.0  0.0  0.0  1.0
  Tl  Tl3  1  0.05  0.0  0.0  1.0

data_Li2HfTl
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.95
_cell_length_b   5.46
_cell_length_c   6.15
_cell_angle_alpha   115.69
_cell_angle_beta   102.75
_cell_angle_gamma   92.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2HfTl
_chemical_formula_sum   'Li2 Hf1 Tl1'
_cell_volume   86.04
_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  0.65  0.33  0.19  1.0
  Li  Li1  1  0.99  0.67  0.54  1.0
  Hf  Hf2  1  0.0  0.0  0.0  1.0
  Tl  Tl3  1  0.0  0.0  0.05  1.0

Li Li Hf Tl