data_Ti2TlRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.06
_cell_length_b   3.06
_cell_length_c   7.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.88
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2TlRu
_chemical_formula_sum   'Ti2 Tl1 Ru1'
_cell_volume   70.03
_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  0.48  0.53  0.54  1.0
  Ti  Ti2  1  0.46  0.53  0.96  1.0
  Tl  Tl3  1  0.94  0.0  0.75  1.0
  Ru  Ru0  1  0.0  0.0  0.0  1.0

data_Ti2TlRu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.06
_cell_length_b   3.06
_cell_length_c   7.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.88
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2TlRu
_chemical_formula_sum   'Ti2 Tl1 Ru1'
_cell_volume   70.03
_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  0.46  0.53  0.96  1.0
  Ti  Ti1  1  0.48  0.53  0.54  1.0
  Tl  Tl2  1  0.94  0.0  0.75  1.0
  Ru  Ru3  1  0.0  0.0  0.0  1.0

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