data_[Cs4Ba4Se16]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [8.5174]
_cell_length_b [8.5174]
_cell_length_c [13.5279]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [CsBaSe4]
_chemical_formula_sum '[Cs4 Ba4 Se16]'
_cell_volume [981.4103]
_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  4  0.0000  0.0000  0.5000  1
  Ba  Ba1  4  0.0000  0.0000  0.0000  1
  Se  Se2  16  0.0886  0.3942  0.0166  1
]