data_TlCu2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.86
_cell_length_b   4.16
_cell_length_c   5.4
_cell_angle_alpha   90.0
_cell_angle_beta   105.14
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlCu2Ru
_chemical_formula_sum   'Tl1 Cu2 Ru1'
_cell_volume   62.0
_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  Tl3  1  0.53  0.08  0.96  1.0
  Cu  Cu0  1  0.52  0.0  0.09  1.0
  Cu  Cu1  1  0.12  0.08  0.34  1.0
  Ru  Ru2  1  0.87  0.0  0.43  1.0

data_TlCu2Ru
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.86
_cell_length_b   4.16
_cell_length_c   5.4
_cell_angle_alpha   90.0
_cell_angle_beta   105.14
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlCu2Ru
_chemical_formula_sum   'Tl1 Cu2 Ru1'
_cell_volume   62.0
_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  0.53  0.08  0.96  1.0
  Cu  Cu1  1  0.12  0.08  0.34  1.0
  Cu  Cu2  1  0.52  0.0  0.09  1.0
  Ru  Ru3  1  0.87  0.0  0.43  1.0

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