data_[K4Al4S8]
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
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.0321]
_cell_length_b [10.9455]
_cell_length_c [5.8532]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.6037]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [KAlS2]
_chemical_formula_sum '[K4 Al4 S8]'
_cell_volume [447.4106]
_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  0.0000  0.3608  0.2500  1.0
  Al  Al1  4  0.0000  0.0062  0.7500  1.0
  S  S2  8  0.1826  0.1075  0.1326  1.0
]