data_[K4Na4P4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Na  0.9300  1.8000  1.1600
  P  2.1900  1.0000  0.5500
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.1023]
_cell_length_b [7.4529]
_cell_length_c [7.9097]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.1899]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [KNaPS3]
_chemical_formula_sum '[K4 Na4 P4 S12]'
_cell_volume [711.5261]
_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  0.1721  0.5000  0.9077  1.0
  Na  Na1  4  0.0000  0.2126  0.5000  1.0
  P  P2  4  0.0189  0.0000  0.1440  1.0
  S  S3  8  0.1070  0.2281  0.2019  1.0
  S  S4  4  0.1282  0.0000  0.7457  1.0
]