data_HfScTl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.42
_cell_length_b   5.42
_cell_length_c   3.22
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   106.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfScTl2
_chemical_formula_sum   'Hf1 Sc1 Tl2'
_cell_volume   90.86
_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  0.25  0.0  0.0  1.0
  Sc  Sc1  1  0.0  0.0  0.0  1.0
  Tl  Tl2  1  0.63  0.17  0.61  1.0
  Tl  Tl3  1  0.63  0.83  0.61  1.0

data_HfScTl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.22
_cell_length_b   5.42
_cell_length_c   5.42
_cell_angle_alpha   106.23
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfScTl2
_chemical_formula_sum   'Hf1 Sc1 Tl2'
_cell_volume   90.86
_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  0.25  0.0  1.0
  Sc  Sc1  1  0.0  0.0  0.0  1.0
  Tl  Tl2  1  0.61  0.63  0.17  1.0
  Tl  Tl3  1  0.61  0.63  0.83  1.0

Hf Sc Tl Tl