data_[Cs12Si4Se16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Si  1.9000  1.1000  0.5400
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [15.8970]
_cell_length_b [11.0541]
_cell_length_c [7.7917]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Cs3SiSe4]
_chemical_formula_sum '[Cs12 Si4 Se16]'
_cell_volume [1369.2101]
_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  0.1471  0.0065  0.8586  1
  Cs  Cs1  4  0.0508  0.2500  0.4027  1
  Si  Si2  4  0.1227  0.7500  0.2285  1
  Se  Se3  8  0.1154  0.5751  0.3842  1
  Se  Se4  4  0.0099  0.7500  0.0460  1
  Se  Se5  4  0.2480  0.7500  0.0868  1
]