data_[K4U4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  U  1.3800  1.7500  0.9913
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.6708]
_cell_length_b [5.5464]
_cell_length_c [9.1249]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.2430]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [KUSe3]
_chemical_formula_sum '[K4 U4 Se12]'
_cell_volume [670.6136]
_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  0.1213  0.5000  0.3972  1
  U  U1  4  0.1302  0.0000  0.9155  1
  Se  Se2  4  0.0769  0.0000  0.1872  1
  Se  Se3  4  0.1412  0.0000  0.6352  1
  Se  Se4  4  0.1597  0.5000  0.9426  1
]