data_[Sr40In24I96]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  In  1.7800  1.5500  0.9400
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [20.2294]
_cell_length_b [20.2294]
_cell_length_c [20.2294]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Sr5(InI4)3]
_chemical_formula_sum '[Sr40 In24 I96]'
_cell_volume [8278.4470]
_cell_formula_units_Z [8]
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  24  0.0000  0.2500  0.3750  1
  Sr  Sr1  16  0.0000  0.0000  0.0000  1
  In  In2  24  0.0000  0.2500  0.1250  1
  I  I3  96  0.0258  0.0651  0.6480  1
]