data_Tl2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.67
_cell_length_b   12.67
_cell_length_c   12.67
_cell_angle_alpha   165.13
_cell_angle_beta   165.13
_cell_angle_gamma   21.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2Ru
_chemical_formula_sum   'Tl4 Ru2'
_cell_volume   133.75
_cell_formula_units_Z   2
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
  Tl  Tl2  1  0.64  0.0  0.92  1.0
  Tl  Tl3  1  0.0  0.0  0.76  1.0
  Tl  Tl4  1  0.64  0.0  0.53  1.0
  Tl  Tl5  1  0.0  0.0  0.15  1.0
  Ru  Ru0  1  0.0  0.64  0.23  1.0
  Ru  Ru1  1  0.0  0.0  0.0  1.0

data_Tl2Ru
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.28
_cell_length_b   3.28
_cell_length_c   12.67
_cell_angle_alpha   97.43
_cell_angle_beta   97.43
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2Ru
_chemical_formula_sum   'Tl4 Ru2'
_cell_volume   133.75
_cell_formula_units_Z   2
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
  Tl  Tl0  1  0.15  0.15  0.15  1.0
  Tl  Tl1  1  0.53  0.89  0.89  1.0
  Tl  Tl2  1  0.76  0.76  0.76  1.0
  Tl  Tl3  1  0.92  0.28  0.28  1.0
  Ru  Ru4  1  0.0  0.0  0.0  1.0
  Ru  Ru5  1  0.59  0.23  0.59  1.0

Tl Tl Tl Tl Ru Ru
Tl Tl Tl Tl Ru Ru 0 3 + o + 1 2 - o o 1 4 o - o 1 4 o o + 2 5 + o + 3 5 o o o 4 4 + o + 4 4 o + + 