data_[K12As4S4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  As  2.1800  1.1500  0.6600
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.2947]
_cell_length_b [4.4391]
_cell_length_c [9.8215]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.6599]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K3AsS]
_chemical_formula_sum '[K12 As4 S4]'
_cell_volume [704.0795]
_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  0.0580  0.0000  0.1371  1
  K  K1  4  0.0970  0.5000  0.6179  1
  K  K2  4  0.2339  0.0000  0.8466  1
  As  As3  4  0.2136  0.0000  0.4664  1
  S  S4  4  0.1093  0.5000  0.9205  1
]