data_[Cs8Pa4Ni4S20]
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
  Ni  1.9100  1.3500  0.7400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.0659]
_cell_length_b [20.7995]
_cell_length_c [14.5425]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Cs2PaNiS5]
_chemical_formula_sum '[Cs8 Pa4 Ni4 S20]'
_cell_volume [1229.8339]
_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
[
  Cs  Cs0  4  0.0000  0.1256  0.3378  1
  Cs  Cs1  4  0.0000  0.1307  0.6974  1
  Pa  Pa2  4  0.0000  0.2011  0.0233  1
  Ni  Ni3  4  0.0000  0.4096  0.4129  1
  S  S4  4  0.0000  0.0747  0.9718  1
  S  S5  4  0.0000  0.3016  0.4006  1
  S  S6  4  0.0000  0.3109  0.6418  1
  S  S7  4  0.0000  0.3206  0.0181  1
  S  S8  4  0.0000  0.4863  0.3203  1
]