data_[Cs12U6Ta6S36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  U  1.3800  1.7500  0.9913
  Ta  1.5000  1.4500  0.8200
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.4016]
_cell_length_b [7.4016]
_cell_length_c [35.9889]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Cs2UTaS6]
_chemical_formula_sum '[Cs12 U6 Ta6 S36]'
_cell_volume [1707.4716]
_cell_formula_units_Z [6]
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
[
  Cs  Cs0  6  0.0000  0.0000  0.1279  1
  Cs  Cs1  6  0.0000  0.0000  0.2884  1
  U  U2  6  0.0000  0.0000  0.4104  1
  Ta  Ta3  3  -0.0000  -0.0000  0.5000  1
  Ta  Ta4  3  0.0000  0.0000  0.0000  1
  S  S5  18  0.0171  0.5086  0.7058  1
  S  S6  18  0.0286  0.5143  0.1248  1
]