data_TlMo2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.04
_cell_length_b   5.04
_cell_length_c   2.9
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   114.49
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlMo2Ru
_chemical_formula_sum   'Tl1 Mo2 Ru1'
_cell_volume   67.13
_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  0.73  0.0  0.0  1.0
  Mo  Mo0  1  0.36  0.88  0.45  1.0
  Mo  Mo1  1  0.36  0.12  0.45  1.0
  Ru  Ru2  1  0.0  0.0  0.0  1.0

data_TlMo2Ru
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.9
_cell_length_b   5.04
_cell_length_c   5.04
_cell_angle_alpha   114.49
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlMo2Ru
_chemical_formula_sum   'Tl1 Mo2 Ru1'
_cell_volume   67.13
_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  0.73  0.0  1.0
  Mo  Mo1  1  0.45  0.36  0.12  1.0
  Mo  Mo2  1  0.45  0.36  0.88  1.0
  Ru  Ru3  1  0.0  0.0  0.0  1.0

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