data_[K10Th2S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Th  1.3000  1.8000  1.0800
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [19.0768]
_cell_length_b [4.3819]
_cell_length_c [8.8175]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.3771]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K5ThS4]
_chemical_formula_sum '[K10 Th2 S8]'
_cell_volume [727.2274]
_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  4  0.1586  0.0000  0.3121  1
  K  K1  4  0.1772  0.0000  0.8509  1
  K  K2  2  0.0000  0.5000  0.5000  1
  Th  Th3  2  0.0000  0.5000  0.0000  1
  S  S4  4  0.0068  0.0000  0.7857  1
  S  S5  4  0.1456  0.5000  0.0715  1
]