data_[Cs4In4I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  In  1.7800  1.5500  0.9400
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [10.9719]
_cell_length_b [11.0549]
_cell_length_c [11.2172]
_cell_angle_alpha [75.6996]
_cell_angle_beta [67.9151]
_cell_angle_gamma [88.4504]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CsInI3]
_chemical_formula_sum '[Cs4 In4 I12]'
_cell_volume [1218.3929]
_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
[
  Cs  Cs0  2  0.0532  0.8760  0.2768  1
  Cs  Cs1  2  0.2233  0.6122  0.7478  1
  In  In2  2  0.2796  0.3954  0.2003  1
  In  In3  2  0.4010  0.1841  0.7252  1
  I  I4  2  0.0434  0.1993  0.3430  1
  I  I5  2  0.1025  0.5989  0.1209  1
  I  I6  2  0.2240  0.9766  0.8636  1
  I  I7  2  0.3206  0.3400  0.5353  1
  I  I8  2  0.3525  0.8882  0.4061  1
  I  I9  2  0.4170  0.3225  0.8962  1
]