data_[Cs6P6Pb3Se18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  P  2.1900  1.0000  0.5500
  Pb  2.3300  1.8000  1.1225
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.5277]
_cell_length_b [7.5277]
_cell_length_c [22.9117]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Cs2P2PbSe6]
_chemical_formula_sum '[Cs6 P6 Pb3 Se18]'
_cell_volume [1124.3763]
_cell_formula_units_Z [3]
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  0.0000  0.0000  0.2634  1.0
  P  P1  6  0.0000  0.0000  0.0523  1.0
  Pb  Pb2  3  -0.0000  -0.0000  0.5000  1.0
  Se  Se3  18  0.0019  0.5010  0.7396  1.0
]