data_ZrIr2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.81
_cell_length_b   4.81
_cell_length_c   2.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   108.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrIr2Ru
_chemical_formula_sum   'Zr1 Ir2 Ru1'
_cell_volume   63.33
_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
  Zr  Zr3  1  0.0  0.0  0.0  1.0
  Ir  Ir0  1  0.41  0.95  0.44  1.0
  Ir  Ir1  1  0.41  0.05  0.44  1.0
  Ru  Ru2  1  0.82  0.0  0.0  1.0

data_ZrIr2Ru
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.89
_cell_length_b   4.81
_cell_length_c   4.81
_cell_angle_alpha   108.26
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrIr2Ru
_chemical_formula_sum   'Zr1 Ir2 Ru1'
_cell_volume   63.33
_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
  Zr  Zr0  1  0.0  0.0  0.0  1.0
  Ru  Ru1  1  0.0  0.82  0.0  1.0
  Ir  Ir2  1  0.44  0.41  0.05  1.0
  Ir  Ir3  1  0.44  0.41  0.95  1.0

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