data_[Cs6Pa6Ni2Se16]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.9343]
_cell_length_b [8.5512]
_cell_length_c [9.5891]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.8433]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Cs3Pa3NiSe8]
_chemical_formula_sum '[Cs6 Pa6 Ni2 Se16]'
_cell_volume [1019.4722]
_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  0.2500  0.2500  0.0000  1
  Cs  Cs1  2  0.0000  0.0000  0.0000  1
  Pa  Pa2  4  0.2500  0.2500  0.5000  1
  Pa  Pa3  2  0.0000  0.5000  0.5000  1
  Ni  Ni4  2  0.0000  0.0000  0.5000  1
  Se  Se5  8  0.0262  0.2644  0.3109  1
  Se  Se6  4  0.1988  0.0000  0.6595  1
  Se  Se7  4  0.2312  0.5000  0.6908  1
]