data_[Ba4Sn4Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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 [P2_1/c]
_cell_length_a [6.3984]
_cell_length_b [13.3158]
_cell_length_c [6.5777]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.6924]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BaSnSe2]
_chemical_formula_sum '[Ba4 Sn4 Se8]'
_cell_volume [559.2461]
_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
[
  Ba  Ba0  4  0.0418  0.1243  0.7597  1.0
  Sn  Sn1  4  0.4801  0.6386  0.2272  1.0
  Se  Se2  4  0.0886  0.1230  0.2632  1.0
  Se  Se3  4  0.4547  0.6572  0.6465  1.0
]