data_TlAgRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.97
_cell_length_b   4.97
_cell_length_c   5.06
_cell_angle_alpha   101.47
_cell_angle_beta   101.47
_cell_angle_gamma   34.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlAgRu2
_chemical_formula_sum   'Tl1 Ag1 Ru2'
_cell_volume   69.04
_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  0.22  0.0  0.48  1.0
  Ag  Ag0  1  0.0  0.0  0.0  1.0
  Ru  Ru1  1  0.54  0.0  0.85  1.0
  Ru  Ru2  1  0.91  0.0  0.1  1.0

data_TlAgRu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.93
_cell_length_b   4.97
_cell_length_c   5.06
_cell_angle_alpha   101.47
_cell_angle_beta   90.0
_cell_angle_gamma   107.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlAgRu2
_chemical_formula_sum   'Tl1 Ag1 Ru2'
_cell_volume   69.04
_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  0.0  0.78  0.52  1.0
  Ag  Ag1  1  0.0  0.0  0.0  1.0
  Ru  Ru2  1  0.0  0.09  0.9  1.0
  Ru  Ru3  1  0.0  0.46  0.15  1.0

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