data_TaIrRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.81
_cell_length_b   4.81
_cell_length_c   4.81
_cell_angle_alpha   132.05
_cell_angle_beta   132.05
_cell_angle_gamma   70.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaIrRu2
_chemical_formula_sum   'Ta1 Ir1 Ru2'
_cell_volume   60.12
_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
  Ta  Ta3  1  0.0  0.0  0.94  1.0
  Ir  Ir0  1  0.95  0.0  0.97  1.0
  Ru  Ru1  1  0.0  0.0  0.0  1.0
  Ru  Ru2  1  0.0  0.95  0.97  1.0

data_TaIrRu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.91
_cell_length_b   3.91
_cell_length_c   4.81
_cell_angle_alpha   113.97
_cell_angle_beta   113.97
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaIrRu2
_chemical_formula_sum   'Ta1 Ir1 Ru2'
_cell_volume   60.12
_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
  Ta  Ta0  1  0.94  0.94  0.94  1.0
  Ru  Ru1  1  0.0  0.0  0.0  1.0
  Ru  Ru2  1  0.01  0.97  0.01  1.0
  Ir  Ir3  1  0.97  0.01  0.01  1.0

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