data_[Cs3In6Sn12]
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 [R-3m]
_cell_length_a [5.4040]
_cell_length_b [5.4040]
_cell_length_c [28.8281]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Cs(InSn2)2]
_chemical_formula_sum '[Cs3 In6 Sn12]'
_cell_volume [729.0848]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.0000  1
  In  In1  6  0.0000  0.0000  0.2483  1
  Sn  Sn2  6  0.0000  0.0000  0.1419  1
  Sn  Sn3  6  0.0000  0.0000  0.4465  1
]