data_TiTl2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.44
_cell_length_b   5.44
_cell_length_c   3.15
_cell_angle_alpha   101.79
_cell_angle_beta   101.79
_cell_angle_gamma   115.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiTl2Ru
_chemical_formula_sum   'Ti1 Tl2 Ru1'
_cell_volume   78.17
_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
  Ti  Ti1  1  0.0  0.0  0.0  1.0
  Tl  Tl2  1  0.86  0.3  0.46  1.0
  Tl  Tl3  1  0.86  0.7  0.46  1.0
  Ru  Ru0  1  0.92  0.0  0.0  1.0

data_TiTl2Ru
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.15
_cell_length_b   5.44
_cell_length_c   5.44
_cell_angle_alpha   115.09
_cell_angle_beta   101.79
_cell_angle_gamma   101.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiTl2Ru
_chemical_formula_sum   'Ti1 Tl2 Ru1'
_cell_volume   78.17
_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
  Ti  Ti0  1  0.0  0.0  0.0  1.0
  Tl  Tl1  1  0.46  0.86  0.3  1.0
  Tl  Tl2  1  0.46  0.86  0.7  1.0
  Ru  Ru3  1  0.0  0.92  0.0  1.0

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