data_[Cs6Pa2Se16]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [9.3757]
_cell_length_b [9.3757]
_cell_length_c [10.4413]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [121]
_chemical_formula_structural [Cs3PaSe8]
_chemical_formula_sum '[Cs6 Pa2 Se16]'
_cell_volume [917.8237]
_cell_formula_units_Z [2]
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  0.5000  0.2500  1
  Cs  Cs1  2  0.0000  0.0000  0.5000  1
  Pa  Pa2  2  0.0000  0.0000  0.0000  1
  Se  Se3  8  0.1380  0.8620  0.2084  1
  Se  Se4  8  0.2173  0.2173  0.9978  1
]