data_[Cs2Ba2P2Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Ba  0.8900  2.1500  1.4900
  P  2.1900  1.0000  0.5500
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.0806]
_cell_length_b [7.2430]
_cell_length_c [10.4075]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.9908]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CsBaPSe4]
_chemical_formula_sum '[Cs2 Ba2 P2 Se8]'
_cell_volume [507.6463]
_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  2  0.2787  0.2500  0.0721  1.0
  Ba  Ba1  2  0.2245  0.2500  0.5358  1.0
  P  P2  2  0.1786  0.7500  0.3033  1.0
  Se  Se3  4  0.0170  0.0019  0.7417  1.0
  Se  Se4  2  0.3315  0.7500  0.5272  1.0
  Se  Se5  2  0.3896  0.7500  0.1843  1.0
]