data_[K8Te8S24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Te  2.1000  1.4000  1.2933
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.6771]
_cell_length_b [13.7592]
_cell_length_c [6.3477]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.2111]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [KTeS3]
_chemical_formula_sum '[K8 Te8 S24]'
_cell_volume [1189.5976]
_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  8  0.1969  0.4025  0.3402  1
  Te  Te1  4  0.0000  0.0736  0.2500  1
  Te  Te2  4  0.0000  0.2562  0.7500  1
  S  S3  8  0.1058  0.2001  0.4273  1
  S  S4  8  0.1117  0.0598  0.9538  1
  S  S5  8  0.1332  0.3611  0.8441  1
]