data_LiTlRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.62
_cell_length_b   4.62
_cell_length_c   5.06
_cell_angle_alpha   97.59
_cell_angle_beta   97.59
_cell_angle_gamma   37.03
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTlRu2
_chemical_formula_sum   'Li1 Tl1 Ru2'
_cell_volume   64.31
_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
  Li  Li0  1  0.38  0.0  0.26  1.0
  Tl  Tl3  1  0.08  0.0  0.38  1.0
  Ru  Ru1  1  0.02  0.0  0.87  1.0
  Ru  Ru2  1  0.65  0.0  0.02  1.0

data_LiTlRu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.93
_cell_length_b   4.62
_cell_length_c   5.06
_cell_angle_alpha   97.59
_cell_angle_beta   90.0
_cell_angle_gamma   108.51
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTlRu2
_chemical_formula_sum   'Li1 Tl1 Ru2'
_cell_volume   64.31
_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
  Li  Li0  1  0.0  0.62  0.74  1.0
  Tl  Tl1  1  0.0  0.92  0.62  1.0
  Ru  Ru2  1  0.0  0.35  0.98  1.0
  Ru  Ru3  1  0.0  0.98  0.13  1.0

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