data_[K8Zr4As4S20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Zr  1.3300  1.5500  0.8600
  As  2.1800  1.1500  0.6600
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.0853]
_cell_length_b [18.5151]
_cell_length_c [13.3479]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [K2ZrAsS5]
_chemical_formula_sum '[K8 Zr4 As4 S20]'
_cell_volume [1009.6245]
_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  0.1249  0.3288  1.0
  K  K1  4  0.0000  0.1262  0.6800  1.0
  Zr  Zr2  4  0.0000  0.2077  0.0380  1.0
  As  As3  4  0.0000  0.4364  0.4271  1.0
  S  S4  4  0.0000  0.0520  0.0112  1.0
  S  S5  4  0.0000  0.3059  0.6532  1.0
  S  S6  4  0.0000  0.3155  0.3962  1.0
  S  S7  4  0.0000  0.3319  0.0042  1.0
  S  S8  4  0.0000  0.4908  0.2853  1.0
]