data_BaHfTl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.94
_cell_length_b   5.94
_cell_length_c   3.36
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   103.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaHfTl2
_chemical_formula_sum   'Ba1 Hf1 Tl2'
_cell_volume   115.54
_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
  Ba  Ba0  1  0.0  0.0  0.0  1.0
  Hf  Hf1  1  0.68  0.0  0.0  1.0
  Tl  Tl2  1  0.84  0.67  0.68  1.0
  Tl  Tl3  1  0.84  0.33  0.68  1.0

data_BaHfTl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.36
_cell_length_b   5.94
_cell_length_c   5.94
_cell_angle_alpha   103.43
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaHfTl2
_chemical_formula_sum   'Ba1 Hf1 Tl2'
_cell_volume   115.54
_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
  Ba  Ba0  1  0.0  0.0  0.0  1.0
  Hf  Hf1  1  0.0  0.68  0.0  1.0
  Tl  Tl2  1  0.68  0.84  0.33  1.0
  Tl  Tl3  1  0.68  0.84  0.67  1.0

Ba Hf Tl Tl