data_Cr2IrRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.01
_cell_length_b   5.01
_cell_length_c   5.01
_cell_angle_alpha   146.96
_cell_angle_beta   129.35
_cell_angle_gamma   61.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr2IrRu
_chemical_formula_sum   'Cr2 Ir1 Ru1'
_cell_volume   52.36
_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
  Cr  Cr0  1  0.42  0.0  0.19  1.0
  Cr  Cr1  1  0.0  0.0  0.95  1.0
  Ir  Ir2  1  0.42  0.0  0.14  1.0
  Ru  Ru3  1  0.0  0.0  0.61  1.0

data_Cr2IrRu
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.85
_cell_length_b   4.28
_cell_length_c   5.01
_cell_angle_alpha   115.33
_cell_angle_beta   106.52
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr2IrRu
_chemical_formula_sum   'Cr2 Ir1 Ru1'
_cell_volume   52.36
_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
  Cr  Cr0  1  0.0  0.19  0.76  1.0
  Cr  Cr1  1  0.0  0.95  0.95  1.0
  Ir  Ir2  1  0.0  0.14  0.72  1.0
  Ru  Ru3  1  0.0  0.61  0.61  1.0

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