data_IrI
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.97
_cell_length_b   3.97
_cell_length_c   3.97
_cell_angle_alpha   58.15
_cell_angle_beta   58.15
_cell_angle_gamma   58.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   IrI
_chemical_formula_sum   'Ir1 I1'
_cell_volume   42.4
_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
  Ir  Ir1  1  0.0  0.0  0.93  1.0
  I  I0  1  0.0  0.0  0.0  1.0

data_IrI
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.68
_cell_length_b   3.86
_cell_length_c   3.97
_cell_angle_alpha   90.0
_cell_angle_beta   124.13
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   IrI
_chemical_formula_sum   'Ir2 I2'
_cell_volume   84.79
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Ir  Ir0  2  0.0  0.0  0.93  1.0
  I  I1  2  0.0  0.0  0.0  1.0

Ir I
Ir I 0 1 o o + 