data_[K2Ba2P2S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Ba  0.8900  2.1500  1.4900
  P  2.1900  1.0000  0.5500
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.8258]
_cell_length_b [6.7526]
_cell_length_c [9.3559]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.2936]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [KBaPS4]
_chemical_formula_sum '[K2 Ba2 P2 S8]'
_cell_volume [417.8860]
_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  2  0.2599  0.2500  0.0496  1
  Ba  Ba1  2  0.2266  0.2500  0.5377  1
  P  P2  2  0.1944  0.7500  0.2905  1
  S  S3  4  0.0108  0.5054  0.2451  1
  S  S4  2  0.3218  0.7500  0.5166  1
  S  S5  2  0.4073  0.7500  0.1709  1
]