data_Tl2IrRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.7
_cell_length_b   4.7
_cell_length_c   5.47
_cell_angle_alpha   101.12
_cell_angle_beta   101.12
_cell_angle_gamma   39.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2IrRu
_chemical_formula_sum   'Tl2 Ir1 Ru1'
_cell_volume   74.91
_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  0.38  0.0  0.03  1.0
  Tl  Tl3  1  0.36  0.0  0.33  1.0
  Ir  Ir0  1  0.87  0.0  0.68  1.0
  Ru  Ru1  1  0.0  0.0  0.0  1.0

data_Tl2IrRu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.16
_cell_length_b   4.7
_cell_length_c   5.47
_cell_angle_alpha   101.12
_cell_angle_beta   90.0
_cell_angle_gamma   109.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2IrRu
_chemical_formula_sum   'Tl2 Ir1 Ru1'
_cell_volume   74.91
_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  0.62  0.97  1.0
  Tl  Tl1  1  0.0  0.64  0.67  1.0
  Ru  Ru2  1  0.0  0.0  0.0  1.0
  Ir  Ir3  1  0.0  0.13  0.32  1.0

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