data_Hf2TlCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.96
_cell_length_b   5.96
_cell_length_c   5.4
_cell_angle_alpha   105.1
_cell_angle_beta   105.1
_cell_angle_gamma   30.83
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2TlCl
_chemical_formula_sum   'Hf2 Tl1 Cl1'
_cell_volume   94.7
_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  Hf1  1  0.78  0.0  0.0  1.0
  Hf  Hf2  1  0.1  0.0  0.57  1.0
  Tl  Tl3  1  0.86  0.0  0.43  1.0
  Cl  Cl0  1  0.84  0.0  0.0  1.0

data_Hf2TlCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.17
_cell_length_b   5.4
_cell_length_c   5.96
_cell_angle_alpha   105.1
_cell_angle_beta   105.41
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2TlCl
_chemical_formula_sum   'Hf2 Tl1 Cl1'
_cell_volume   94.7
_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  0.0  0.0  0.78  1.0
  Hf  Hf1  1  0.0  0.57  0.1  1.0
  Tl  Tl2  1  0.0  0.43  0.86  1.0
  Cl  Cl3  1  0.0  0.0  0.84  1.0

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