data_[K4Al4Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Al  1.6100  1.2500  0.6750
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [11.6729]
_cell_length_b [6.7426]
_cell_length_c [6.8976]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.3358]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [KAlSe2]
_chemical_formula_sum '[K4 Al4 Se8]'
_cell_volume [494.6395]
_cell_formula_units_Z [4]
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  0.1264  0.5776  0.8743  1.0
  Al  Al1  4  0.1336  0.1248  0.4918  1.0
  Se  Se2  4  0.0736  0.0729  0.7901  1.0
  Se  Se3  4  0.1703  0.4747  0.4448  1.0
]