data_LiHfTl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.92
_cell_length_b   4.92
_cell_length_c   6.25
_cell_angle_alpha   97.9
_cell_angle_beta   97.9
_cell_angle_gamma   38.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiHfTl2
_chemical_formula_sum   'Li1 Hf1 Tl2'
_cell_volume   92.44
_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  0.0  0.0  0.0  1.0
  Hf  Hf0  1  0.2  0.0  0.09  1.0
  Tl  Tl2  1  0.68  0.0  0.71  1.0
  Tl  Tl3  1  0.71  0.0  0.47  1.0

data_LiHfTl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.21
_cell_length_b   4.92
_cell_length_c   6.25
_cell_angle_alpha   97.9
_cell_angle_beta   90.0
_cell_angle_gamma   109.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiHfTl2
_chemical_formula_sum   'Li1 Hf1 Tl2'
_cell_volume   92.44
_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  0.0  0.8  0.91  1.0
  Tl  Tl2  1  0.0  0.29  0.53  1.0
  Tl  Tl3  1  0.0  0.32  0.29  1.0

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