data_[Sr4Ir4I4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  Ir  2.2000  1.3500  0.7650
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [11.4918]
_cell_length_b [4.3718]
_cell_length_c [9.1005]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.8467]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [SrIrI]
_chemical_formula_sum '[Sr4 Ir4 I4]'
_cell_volume [418.1779]
_cell_formula_units_Z [4]
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
[
  Sr  Sr0  2  0.0232  0.5000  0.6025  1
  Sr  Sr1  2  0.3608  0.0000  0.9671  1
  Ir  Ir2  2  0.2477  0.0000  0.5893  1
  Ir  Ir3  2  0.3252  0.5000  0.6796  1
  I  I4  2  0.0223  0.0000  0.3055  1
  I  I5  2  0.1584  0.5000  0.0071  1
]