data_Zn2IrRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.11
_cell_length_b   5.11
_cell_length_c   2.71
_cell_angle_alpha   103.65
_cell_angle_beta   103.65
_cell_angle_gamma   115.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn2IrRu
_chemical_formula_sum   'Zn2 Ir1 Ru1'
_cell_volume   57.18
_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
  Zn  Zn2  1  0.76  0.16  0.21  1.0
  Zn  Zn3  1  0.76  0.84  0.21  1.0
  Ir  Ir0  1  0.72  0.0  0.0  1.0
  Ru  Ru1  1  0.0  0.0  0.0  1.0

data_Zn2IrRu
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.71
_cell_length_b   4.89
_cell_length_c   5.11
_cell_angle_alpha   117.58
_cell_angle_beta   103.65
_cell_angle_gamma   93.49
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn2IrRu
_chemical_formula_sum   'Zn2 Ir1 Ru1'
_cell_volume   57.18
_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
  Zn  Zn0  1  0.05  0.84  0.6  1.0
  Zn  Zn1  1  0.38  0.16  0.92  1.0
  Ru  Ru2  1  0.0  0.0  0.0  1.0
  Ir  Ir3  1  0.0  0.0  0.72  1.0

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