data_[K2Al8S14]
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 [Pmn2_1]
_cell_length_a [15.1229]
_cell_length_b [6.4216]
_cell_length_c [6.0073]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [KAl4S7]
_chemical_formula_sum '[K2 Al8 S14]'
_cell_volume [583.3872]
_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
[
  K  K0  2  0.0000  0.1943  0.0212  1
  Al  Al1  4  0.1226  0.6672  0.5947  1
  Al  Al2  4  0.2486  0.1810  0.5753  1
  S  S3  4  0.1202  0.6957  0.9679  1
  S  S4  4  0.1218  0.3353  0.4809  1
  S  S5  4  0.2468  0.8376  0.4616  1
  S  S6  2  0.0000  0.8366  0.4731  1
]