data_[Cs12Pa6Sb6S36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Pa  1.5000  1.8000  1.0400
  Sb  2.0500  1.4500  0.8300
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.5033]
_cell_length_b [7.5033]
_cell_length_c [36.8289]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Cs2PaSbS6]
_chemical_formula_sum '[Cs12 Pa6 Sb6 S36]'
_cell_volume [1795.6421]
_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  0.1274  1
  Cs  Cs1  6  0.0000  0.0000  0.2899  1
  Pa  Pa2  6  0.0000  0.0000  0.4106  1
  Sb  Sb3  3  -0.0000  -0.0000  0.5000  1
  Sb  Sb4  3  0.0000  0.0000  0.0000  1
  S  S5  18  0.0102  0.5051  0.7071  1
  S  S6  18  0.0234  0.5117  0.1249  1
]