data_[Cs9Se5]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P6mm]
_cell_length_a [13.4061]
_cell_length_b [13.4061]
_cell_length_c [18.4506]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [183]
_chemical_formula_structural [Cs9Se5]
_chemical_formula_sum '[Cs9 Se5]'
_cell_volume [2871.7639]
_cell_formula_units_Z [1]
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  6  0.2236  0.4472  0.5528  1
  Cs  Cs1  3  0.0000  0.5000  0.3823  1
  Se  Se2  3  0.0000  0.5000  0.5693  1
  Se  Se3  2  0.3333  0.6667  0.4143  1
]