data_[In6Sn8Se16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  In  1.7800  1.5500  0.9400
  Sn  1.9600  1.4500  0.8300
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.6548]
_cell_length_b [11.8245]
_cell_length_c [8.2589]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.2286]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [In3(SnSe2)4]
_chemical_formula_sum '[In6 Sn8 Se16]'
_cell_volume [815.5809]
_cell_formula_units_Z [2]
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
[
  In  In0  4  0.2500  0.2500  0.0000  1.0
  In  In1  2  0.0000  0.0000  0.5000  1.0
  Sn  Sn2  4  0.2500  0.2500  0.5000  1.0
  Sn  Sn3  2  0.0000  0.0000  0.0000  1.0
  Sn  Sn4  2  0.0000  0.5000  0.5000  1.0
  Se  Se5  4  0.0000  0.2478  0.5000  1.0
  Se  Se6  4  0.0000  0.2514  0.0000  1.0
  Se  Se7  4  0.2478  0.0000  0.5035  1.0
  Se  Se8  4  0.2482  0.0000  0.9898  1.0
]