data_TlRuAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.45
_cell_length_b   5.45
_cell_length_c   5.45
_cell_angle_alpha   144.36
_cell_angle_beta   127.97
_cell_angle_gamma   64.66
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlRuAu2
_chemical_formula_sum   'Tl1 Ru1 Au2'
_cell_volume   73.57
_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  0.0  0.39  0.26  1.0
  Ru  Ru2  1  0.0  0.0  0.63  1.0
  Au  Au0  1  0.0  0.0  0.0  1.0
  Au  Au1  1  0.67  0.0  0.33  1.0

data_TlRuAu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.34
_cell_length_b   4.78
_cell_length_c   5.45
_cell_angle_alpha   116.01
_cell_angle_beta   107.82
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlRuAu2
_chemical_formula_sum   'Tl1 Ru1 Au2'
_cell_volume   73.57
_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  0.74  0.13  0.13  1.0
  Ru  Ru1  1  0.37  0.37  0.37  1.0
  Au  Au2  1  0.34  0.67  0.34  1.0
  Au  Au3  1  1.0  1.0  1.0  1.0

Tl Ru Au Au
Tl Ru Au Au 0 2 o o o 1 3 - o o 