data_TlIr2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.65
_cell_length_b   5.65
_cell_length_c   5.65
_cell_angle_alpha   151.03
_cell_angle_beta   129.92
_cell_angle_gamma   58.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlIr2Ru
_chemical_formula_sum   'Tl1 Ir2 Ru1'
_cell_volume   66.59
_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  0.46  1.0
  Ir  Ir0  1  0.0  0.0  0.19  1.0
  Ir  Ir1  1  0.41  0.0  0.48  1.0
  Ru  Ru2  1  0.0  0.0  0.72  1.0

data_TlIr2Ru
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.83
_cell_length_b   4.78
_cell_length_c   5.65
_cell_angle_alpha   115.04
_cell_angle_beta   104.49
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlIr2Ru
_chemical_formula_sum   'Tl1 Ir2 Ru1'
_cell_volume   66.59
_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  0.54  0.93  0.93  1.0
  Ru  Ru1  1  0.28  0.28  0.28  1.0
  Ir  Ir2  1  0.81  0.81  0.81  1.0
  Ir  Ir3  1  0.94  0.52  0.94  1.0

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