data_ZnIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.72
_cell_length_b   4.72
_cell_length_c   4.72
_cell_angle_alpha   131.76
_cell_angle_beta   131.76
_cell_angle_gamma   70.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnIr
_chemical_formula_sum   'Zn2 Ir2'
_cell_volume   57.37
_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  0.0  0.0  0.0  1.0
  Zn  Zn3  1  0.0  0.93  0.93  1.0
  Ir  Ir0  1  0.93  0.0  0.93  1.0
  Ir  Ir1  1  0.0  0.0  0.85  1.0

data_ZnIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.86
_cell_length_b   3.86
_cell_length_c   4.72
_cell_angle_alpha   114.12
_cell_angle_beta   114.12
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnIr
_chemical_formula_sum   'Zn2 Ir2'
_cell_volume   57.37
_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  Zn0  1  0.0  0.0  0.0  1.0
  Zn  Zn1  1  0.0  0.93  0.0  1.0
  Ir  Ir2  1  0.07  0.0  0.0  1.0
  Ir  Ir3  1  0.15  0.0  0.15  1.0

Zn Zn Ir Ir