data_Tl2RuAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.68
_cell_length_b   5.68
_cell_length_c   5.68
_cell_angle_alpha   138.14
_cell_angle_beta   138.14
_cell_angle_gamma   60.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2RuAu
_chemical_formula_sum   'Tl2 Ru1 Au1'
_cell_volume   80.6
_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  0.03  0.0  0.45  1.0
  Tl  Tl3  1  0.0  0.0  0.9  1.0
  Ru  Ru1  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.0  0.03  0.45  1.0

data_Tl2RuAu
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.06
_cell_length_b   4.06
_cell_length_c   5.68
_cell_angle_alpha   110.93
_cell_angle_beta   110.93
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2RuAu
_chemical_formula_sum   'Tl2 Ru1 Au1'
_cell_volume   80.6
_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  0.1  0.0  0.1  1.0
  Tl  Tl1  1  0.55  0.0  0.58  1.0
  Ru  Ru2  1  0.0  0.0  0.0  1.0
  Au  Au3  1  0.58  0.03  0.58  1.0

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