data_[K8Sn8Se16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Sn  1.9600  1.4500  0.8300
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.3725]
_cell_length_b [7.4851]
_cell_length_c [15.5856]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [KSnSe2]
_chemical_formula_sum '[K8 Sn8 Se16]'
_cell_volume [1093.3931]
_cell_formula_units_Z [8]
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
[
  K  K0  4  0.0087  0.7500  0.3563  1
  K  K1  4  0.1323  0.2500  0.1939  1
  Sn  Sn2  4  0.1114  0.2500  0.9634  1
  Sn  Sn3  4  0.2210  0.2500  0.4314  1
  Se  Se4  8  0.1727  0.0085  0.8389  1
  Se  Se5  4  0.0454  0.7500  0.5763  1
  Se  Se6  4  0.1717  0.7500  0.0828  1
]