data_[K4Se12S4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Se  2.5500  1.1500  1.0133
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.6118]
_cell_length_b [5.5499]
_cell_length_c [6.8536]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.3889]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [KSe3S]
_chemical_formula_sum '[K4 Se12 S4]'
_cell_volume [631.6748]
_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  0.1818  0.5000  0.7533  1
  Se  Se1  4  0.0387  0.0000  0.2589  1
  Se  Se2  4  0.0635  0.5000  0.2235  1
  Se  Se3  4  0.2021  0.5000  0.2507  1
  S  S4  4  0.0818  0.0000  0.6628  1
]