data_HfTlGa2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.25
_cell_length_b   5.25
_cell_length_c   3.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   108.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTlGa2
_chemical_formula_sum   'Hf1 Tl1 Ga2'
_cell_volume   82.07
_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  0.0  1.0
  Tl  Tl3  1  0.06  0.0  0.0  1.0
  Ga  Ga0  1  0.53  0.87  0.57  1.0
  Ga  Ga1  1  0.53  0.13  0.57  1.0

data_HfTlGa2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.14
_cell_length_b   5.25
_cell_length_c   5.25
_cell_angle_alpha   108.71
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTlGa2
_chemical_formula_sum   'Hf1 Tl1 Ga2'
_cell_volume   82.07
_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  0.0  1.0
  Tl  Tl1  1  0.0  0.06  0.0  1.0
  Ga  Ga2  1  0.57  0.53  0.87  1.0
  Ga  Ga3  1  0.57  0.53  0.13  1.0

Hf Tl Ga Ga
Hf Tl Ga Ga 0 1 o o o 2 3 o + o 