data_[K16Y16Se32]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Y  1.2200  1.8000  1.0400
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.7974]
_cell_length_b [10.7942]
_cell_length_c [18.0413]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.4309]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [KYSe2]
_chemical_formula_sum '[K16 Y16 Se32]'
_cell_volume [2074.2618]
_cell_formula_units_Z [16]
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  8  0.0752  0.1814  0.5811  1
  K  K1  8  0.1676  0.4260  0.9104  1
  Y  Y2  8  0.0246  0.1895  0.3408  1
  Y  Y3  8  0.2326  0.4400  0.1827  1
  Se  Se4  8  0.0889  0.3169  0.0600  1
  Se  Se5  8  0.1790  0.0527  0.4425  1
  Se  Se6  8  0.2394  0.1926  0.2543  1
  Se  Se7  4  0.0000  0.0468  0.7500  1
  Se  Se8  4  0.0000  0.4284  0.2500  1
]