data_[Sr4Ir4O12]
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
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.6962]
_cell_length_b [7.9630]
_cell_length_c [5.6128]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [SrIrO3]
_chemical_formula_sum '[Sr4 Ir4 O12]'
_cell_volume [254.5905]
_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  4  0.0417  0.2500  0.9915  1.0
  Ir  Ir1  4  0.0000  0.0000  0.5000  1.0
  O  O2  8  0.2073  0.5406  0.2062  1.0
  O  O3  4  0.0224  0.7500  0.5787  1.0
]