data_ZnIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.27
_cell_length_b   3.07
_cell_length_c   4.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnIr
_chemical_formula_sum   'Zn2 Ir2'
_cell_volume   56.03
_cell_formula_units_Z   2
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  0.2  0.0  1.0  1.0
  Zn  Zn3  1  0.07  0.0  0.28  1.0
  Ir  Ir0  1  0.2  0.53  0.14  1.0
  Ir  Ir1  1  0.07  0.53  0.15  1.0

data_ZnIr
_symmetry_space_group_name_H-M   P2
_cell_length_a   4.27
_cell_length_b   3.07
_cell_length_c   4.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   3
_chemical_formula_structural   ZnIr
_chemical_formula_sum   'Zn2 Ir2'
_cell_volume   56.03
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.07  0.0  0.86  1.0
  Ir  Ir1  2  0.07  0.53  0.99  1.0

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