data_[K4U4Ti4Se16]
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
  Ti  1.5400  1.4000  0.8517
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [8.0147]
_cell_length_b [9.2885]
_cell_length_c [10.7489]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [KUTiSe4]
_chemical_formula_sum '[K4 U4 Ti4 Se16]'
_cell_volume [800.1952]
_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  0.0000  0.2500  0.1868  1
  U  U1  4  0.0000  0.0000  0.5000  1
  Ti  Ti2  4  0.2500  0.2500  0.7500  1
  Se  Se3  8  0.0000  0.0659  0.7582  1
  Se  Se4  8  0.2177  0.2500  0.5045  1
]