data_[Cs1In6Sn1]
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 [P4/mmm]
_cell_length_a [5.3371]
_cell_length_b [5.3371]
_cell_length_c [9.1755]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [CsIn6Sn]
_chemical_formula_sum '[Cs1 In6 Sn1]'
_cell_volume [261.3577]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.0000  1.0
  In  In1  4  0.0000  0.5000  0.3199  1.0
  In  In2  2  0.5000  0.5000  0.1628  1.0
  Sn  Sn3  1  0.0000  0.0000  0.5000  1.0
]