data_TlFeRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.88
_cell_length_b   4.1
_cell_length_c   5.56
_cell_angle_alpha   90.0
_cell_angle_beta   102.47
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlFeRu2
_chemical_formula_sum   'Tl1 Fe1 Ru2'
_cell_volume   64.09
_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  0.4  0.0  0.72  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0
  Ru  Ru1  1  0.82  0.05  0.17  1.0
  Ru  Ru2  1  0.86  0.05  0.26  1.0

data_TlFeRu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.88
_cell_length_b   4.1
_cell_length_c   5.56
_cell_angle_alpha   90.0
_cell_angle_beta   102.47
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlFeRu2
_chemical_formula_sum   'Tl1 Fe1 Ru2'
_cell_volume   64.09
_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  0.4  0.0  0.72  1.0
  Fe  Fe1  1  0.0  0.0  0.0  1.0
  Ru  Ru2  1  0.82  0.05  0.17  1.0
  Ru  Ru3  1  0.86  0.05  0.26  1.0

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