data_[K4Ba4U2S12]
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
  U  1.3800  1.7500  0.9913
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.8016]
_cell_length_b [12.9342]
_cell_length_c [7.8062]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.2143]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K2Ba2US6]
_chemical_formula_sum '[K4 Ba4 U2 S12]'
_cell_volume [748.2367]
_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  4  0.0000  0.1660  0.0000  1
  Ba  Ba1  4  0.0000  0.3374  0.5000  1
  U  U2  2  0.0000  0.0000  0.5000  1
  S  S3  8  0.2011  0.1422  0.6987  1
  S  S4  4  0.2051  0.0000  0.2979  1
]