data_HfTlCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.6
_cell_length_b   7.6
_cell_length_c   7.6
_cell_angle_alpha   155.76
_cell_angle_beta   144.68
_cell_angle_gamma   43.29
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTlCl2
_chemical_formula_sum   'Hf1 Tl1 Cl2'
_cell_volume   103.99
_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
  Hf  Hf2  1  0.0  0.0  0.74  1.0
  Tl  Tl3  1  0.0  0.31  0.49  1.0
  Cl  Cl0  1  0.0  0.0  0.11  1.0
  Cl  Cl1  1  0.6  0.0  0.79  1.0

data_HfTlCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.19
_cell_length_b   4.61
_cell_length_c   7.6
_cell_angle_alpha   107.66
_cell_angle_beta   102.12
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTlCl2
_chemical_formula_sum   'Hf1 Tl1 Cl2'
_cell_volume   103.99
_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
  Hf  Hf0  1  0.26  0.26  0.26  1.0
  Tl  Tl1  1  0.51  0.81  0.81  1.0
  Cl  Cl2  1  0.8  0.21  0.8  1.0
  Cl  Cl3  1  0.89  0.89  0.89  1.0

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