data_[K2Ba1U1S4]
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 [P2/m]
_cell_length_a [7.6415]
_cell_length_b [4.2730]
_cell_length_c [7.7738]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.8621]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [K2BaUS4]
_chemical_formula_sum '[K2 Ba1 U1 S4]'
_cell_volume [240.1968]
_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
[
  K  K0  1  0.0000  0.0000  0.0000  1
  K  K1  1  0.5000  0.5000  0.0000  1
  Ba  Ba2  1  0.5000  0.0000  0.5000  1
  U  U3  1  0.0000  0.5000  0.5000  1
  S  S4  2  0.2055  0.0000  0.7022  1
  S  S5  2  0.2172  0.5000  0.2901  1
]