data_[K1U1Te2S6]
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
  Te  2.1000  1.4000  1.2933
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.7966]
_cell_length_b [7.4147]
_cell_length_c [7.5827]
_cell_angle_alpha [65.3671]
_cell_angle_beta [88.0623]
_cell_angle_gamma [66.6184]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [KU(TeS3)2]
_chemical_formula_sum '[K1 U1 Te2 S6]'
_cell_volume [314.8403]
_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  0.5743  0.8787  0.5070  1
  U  U1  1  0.9513  0.0610  0.9709  1
  Te  Te2  1  0.3011  0.2623  0.8058  1
  Te  Te3  1  0.8958  0.5373  0.2072  1
  S  S4  1  0.0417  0.1306  0.2582  1
  S  S5  1  0.0603  0.7232  0.3193  1
  S  S6  1  0.3492  0.8964  0.8939  1
  S  S7  1  0.5520  0.2171  0.0590  1
  S  S8  1  0.8252  0.3466  0.6288  1
  S  S9  1  0.9371  0.7614  0.8721  1
]