data_Tl3Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.67
_cell_length_b   4.78
_cell_length_c   5.72
_cell_angle_alpha   90.0
_cell_angle_beta   103.28
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl3Ru
_chemical_formula_sum   'Tl3 Ru1'
_cell_volume   97.48
_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
  Tl  Tl1  1  0.38  0.39  0.32  1.0
  Tl  Tl2  1  0.34  0.0  0.78  1.0
  Tl  Tl3  1  0.98  0.39  0.24  1.0
  Ru  Ru0  1  0.0  0.0  0.0  1.0

data_Tl3Ru
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.67
_cell_length_b   4.78
_cell_length_c   5.72
_cell_angle_alpha   90.0
_cell_angle_beta   103.28
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl3Ru
_chemical_formula_sum   'Tl3 Ru1'
_cell_volume   97.48
_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
  Tl  Tl0  1  0.34  0.0  0.78  1.0
  Tl  Tl1  1  0.38  0.39  0.32  1.0
  Tl  Tl2  1  0.98  0.39  0.24  1.0
  Ru  Ru3  1  0.0  0.0  0.0  1.0

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