data_TlRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.85
_cell_length_b   9.85
_cell_length_c   9.85
_cell_angle_alpha   17.83
_cell_angle_beta   17.83
_cell_angle_gamma   17.83
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlRu
_chemical_formula_sum   'Tl2 Ru2'
_cell_volume   78.17
_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  0.0  0.0  0.35  1.0
  Tl  Tl3  1  0.0  0.0  0.71  1.0
  Ru  Ru0  1  0.0  0.0  0.42  1.0
  Ru  Ru1  1  0.0  0.0  0.64  1.0

data_TlRu
_symmetry_space_group_name_H-M   C2/m
_cell_length_a   5.29
_cell_length_b   3.05
_cell_length_c   9.85
_cell_angle_alpha   90.0
_cell_angle_beta   100.31
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   12
_chemical_formula_structural   TlRu
_chemical_formula_sum   'Tl4 Ru4'
_cell_volume   156.33
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-x, y, -z'
  4  'x, -y, z'
  5  'x+1/2, y+1/2, z'
  6  '-x+1/2, -y+1/2, -z'
  7  '-x+1/2, y+1/2, -z'
  8  'x+1/2, -y+1/2, 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  4  0.0  0.0  0.18  1.0
  Ru  Ru1  4  0.0  0.0  0.11  1.0

Tl Tl Ru Ru
Tl Tl Ru Ru 0 2 o o o 1 3 o o o 