data_[Rb4Pa4Ni2Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Rb  0.8200  2.3500  1.6600
  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 [6.7986]
_cell_length_b [12.7919]
_cell_length_c [8.5697]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.6249]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Rb2Pa2NiSe6]
_chemical_formula_sum '[Rb4 Pa4 Ni2 Se12]'
_cell_volume [717.7375]
_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
[
  Rb  Rb0  4  0.0000  0.1554  0.0000  1
  Pa  Pa1  4  0.0000  0.3385  0.5000  1
  Ni  Ni2  2  0.0000  0.0000  0.5000  1
  Se  Se3  8  0.2344  0.1783  0.6938  1
  Se  Se4  4  0.2407  0.0000  0.3304  1
]