data_HfTlRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.72
_cell_length_b   4.72
_cell_length_c   5.29
_cell_angle_alpha   102.47
_cell_angle_beta   102.47
_cell_angle_gamma   38.61
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTlRu2
_chemical_formula_sum   'Hf1 Tl1 Ru2'
_cell_volume   71.68
_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  Tl3  1  0.85  0.0  0.58  1.0
  Ru  Ru1  1  0.37  0.0  0.98  1.0
  Ru  Ru2  1  0.33  0.0  0.17  1.0

data_HfTlRu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.12
_cell_length_b   4.72
_cell_length_c   5.29
_cell_angle_alpha   102.47
_cell_angle_beta   90.0
_cell_angle_gamma   109.31
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTlRu2
_chemical_formula_sum   'Hf1 Tl1 Ru2'
_cell_volume   71.68
_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  0.15  0.42  1.0
  Ru  Ru2  1  0.0  0.63  0.02  1.0
  Ru  Ru3  1  0.0  0.67  0.83  1.0

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