data_[Cs8Pb12Se16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Pb  2.3300  1.8000  1.1225
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [8.4815]
_cell_length_b [16.8615]
_cell_length_c [8.7234]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Cs2Pb3Se4]
_chemical_formula_sum '[Cs8 Pb12 Se16]'
_cell_volume [1247.5351]
_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  8  0.0000  0.1025  0.5865  1.0
  Pb  Pb1  8  0.2500  0.2118  0.2500  1.0
  Pb  Pb2  4  0.0000  0.0000  0.0000  1.0
  Se  Se3  8  0.0000  0.1958  0.9701  1.0
  Se  Se4  8  0.2500  0.0450  0.2500  1.0
]