data_[Cs12In8Sn20]
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
  Sn  1.9600  1.4500  0.8300
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [11.5104]
_cell_length_b [16.7222]
_cell_length_c [8.0456]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [Cs3In2Sn5]
_chemical_formula_sum '[Cs12 In8 Sn20]'
_cell_volume [1548.6194]
_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  8  0.2446  0.3745  0.5000  1
  Cs  Cs1  4  0.0000  0.0000  0.2500  1
  In  In2  8  0.1274  0.1631  0.5000  1
  Sn  Sn3  8  0.0000  0.2624  0.2500  1
  Sn  Sn4  8  0.1169  0.3768  0.0000  1
  Sn  Sn5  4  0.0000  0.5000  0.2500  1
]