data_Zr2IrRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.67
_cell_length_b   4.67
_cell_length_c   3.26
_cell_angle_alpha   91.32
_cell_angle_beta   91.32
_cell_angle_gamma   93.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2IrRu
_chemical_formula_sum   'Zr2 Ir1 Ru1'
_cell_volume   71.09
_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  Zr2  1  0.54  0.3  0.63  1.0
  Zr  Zr3  1  0.54  0.7  0.63  1.0
  Ir  Ir0  1  0.2  0.0  0.0  1.0
  Ru  Ru1  1  0.0  0.0  0.0  1.0

data_Zr2IrRu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.26
_cell_length_b   4.67
_cell_length_c   4.67
_cell_angle_alpha   93.7
_cell_angle_beta   91.32
_cell_angle_gamma   91.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2IrRu
_chemical_formula_sum   'Zr2 Ir1 Ru1'
_cell_volume   71.09
_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  0.63  0.54  0.3  1.0
  Zr  Zr1  1  0.63  0.54  0.7  1.0
  Ir  Ir2  1  -0.0  0.2  0.0  1.0
  Ru  Ru3  1  0.0  0.0  0.0  1.0

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