data_ZrZnIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.04
_cell_length_b   5.04
_cell_length_c   3.89
_cell_angle_alpha   111.78
_cell_angle_beta   111.78
_cell_angle_gamma   45.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrZnIr2
_chemical_formula_sum   'Zr1 Zn1 Ir2'
_cell_volume   64.25
_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  0.17  0.0  0.68  1.0
  Zn  Zn2  1  0.87  0.0  0.73  1.0
  Ir  Ir0  1  0.99  0.0  0.02  1.0
  Ir  Ir1  1  0.59  0.0  0.93  1.0

data_ZrZnIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.87
_cell_length_b   3.89
_cell_length_c   5.04
_cell_angle_alpha   111.78
_cell_angle_beta   112.55
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrZnIr2
_chemical_formula_sum   'Zr1 Zn1 Ir2'
_cell_volume   64.25
_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  0.68  0.17  1.0
  Zn  Zn1  1  0.0  0.73  0.87  1.0
  Ir  Ir2  1  0.0  0.02  0.99  1.0
  Ir  Ir3  1  0.0  0.93  0.59  1.0

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