data_[Cs3Ba1U2S9]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  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 [P-3m1]
_cell_length_a [7.6671]
_cell_length_b [7.6671]
_cell_length_c [9.6735]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Cs3BaU2S9]
_chemical_formula_sum '[Cs3 Ba1 U2 S9]'
_cell_volume [492.4688]
_cell_formula_units_Z [1]
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
[
  Cs  Cs0  2  0.3333  0.6667  0.6689  1
  Cs  Cs1  1  0.0000  0.0000  0.0000  1
  Ba  Ba2  1  0.0000  0.0000  0.5000  1
  U  U3  2  0.3333  0.6667  0.1509  1
  S  S4  6  0.1812  0.3624  0.2995  1
  S  S5  3  0.0000  0.5000  0.0000  1
]