data_NaTl2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.42
_cell_length_b   4.34
_cell_length_c   5.98
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaTl2Ru
_chemical_formula_sum   'Na1 Tl2 Ru1'
_cell_volume   88.82
_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
  Na  Na0  1  0.0  0.0  0.89  1.0
  Tl  Tl2  1  0.0  0.0  0.59  1.0
  Tl  Tl3  1  0.71  0.17  0.68  1.0
  Ru  Ru1  1  0.71  0.17  0.8  1.0

data_NaTl2Ru
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.42
_cell_length_b   4.34
_cell_length_c   5.98
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaTl2Ru
_chemical_formula_sum   'Na1 Tl2 Ru1'
_cell_volume   88.82
_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
  Na  Na0  1  0.0  0.0  0.89  1.0
  Tl  Tl1  1  0.0  0.0  0.59  1.0
  Tl  Tl2  1  0.71  0.17  0.68  1.0
  Ru  Ru3  1  0.71  0.17  0.8  1.0

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