data_[Cs4Pa4Se16]
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 [C2/m]
_cell_length_a [15.3789]
_cell_length_b [7.7628]
_cell_length_c [7.6566]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.3172]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CsPaSe4]
_chemical_formula_sum '[Cs4 Pa4 Se16]'
_cell_volume [906.6334]
_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  0.2024  0.0000  0.1880  1
  Pa  Pa1  4  0.0422  0.5000  0.2684  1
  Se  Se2  8  0.0772  0.2540  0.5461  1
  Se  Se3  4  0.0000  0.2644  0.0000  1
  Se  Se4  4  0.2134  0.5000  0.2723  1
]