data_[Cs4Ba4Sn4Se12]
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
  Sn  1.9600  1.4500  0.8300
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [5.0300]
_cell_length_b [15.6572]
_cell_length_c [12.8941]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CsBaSnSe3]
_chemical_formula_sum '[Cs4 Ba4 Sn4 Se12]'
_cell_volume [1015.4847]
_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  0.2467  0.2500  1.0
  Ba  Ba1  4  0.0000  0.0000  0.0000  1.0
  Sn  Sn2  4  0.0000  0.4815  0.7500  1.0
  Se  Se3  8  0.0000  0.3795  0.5903  1.0
  Se  Se4  4  0.0000  0.0573  0.7500  1.0
]