data_[U3Te6S18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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 [R3]
_cell_length_a [7.1413]
_cell_length_b [7.1413]
_cell_length_c [18.8335]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [U(TeS3)2]
_chemical_formula_sum '[U3 Te6 S18]'
_cell_volume [831.7867]
_cell_formula_units_Z [3]
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
[
  U  U0  3  0.0000  0.0000  0.3321  1
  Te  Te1  3  0.0000  0.0000  0.5782  1
  Te  Te2  3  0.0000  0.0000  0.7548  1
  S  S3  9  0.0014  0.6943  0.2617  1
  S  S4  9  0.0047  0.3047  0.4052  1
]