data_[Rb6Pa6Ni2Se16]
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 [13.9529]
_cell_length_b [8.4445]
_cell_length_c [9.3156]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.3439]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Rb3Pa3NiSe8]
_chemical_formula_sum '[Rb6 Pa6 Ni2 Se16]'
_cell_volume [966.0218]
_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  0.2500  0.2500  0.0000  1
  Rb  Rb1  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  0.0218  0.2589  0.3045  1
  Se  Se6  4  0.2043  0.0000  0.6706  1
  Se  Se7  4  0.2347  0.5000  0.7017  1
]