data_Tl2MoRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.06
_cell_length_b   4.64
_cell_length_c   5.42
_cell_angle_alpha   90.0
_cell_angle_beta   94.41
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2MoRu
_chemical_formula_sum   'Tl2 Mo1 Ru1'
_cell_volume   76.65
_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  Tl2  1  0.52  0.32  0.03  1.0
  Tl  Tl3  1  0.12  0.32  0.37  1.0
  Mo  Mo0  1  0.0  0.0  0.0  1.0
  Ru  Ru1  1  0.32  0.0  0.7  1.0

data_Tl2MoRu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.06
_cell_length_b   4.64
_cell_length_c   5.42
_cell_angle_alpha   90.0
_cell_angle_beta   94.41
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2MoRu
_chemical_formula_sum   'Tl2 Mo1 Ru1'
_cell_volume   76.65
_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  0.12  0.32  0.37  1.0
  Tl  Tl1  1  0.52  0.32  0.03  1.0
  Mo  Mo2  1  0.0  0.0  0.0  1.0
  Ru  Ru3  1  0.32  0.0  0.7  1.0

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