data_[Ba4Sn2Se8]
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/m]
_cell_length_a [7.5323]
_cell_length_b [7.3451]
_cell_length_c [9.1672]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.1251]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Ba2SnSe4]
_chemical_formula_sum '[Ba4 Sn2 Se8]'
_cell_volume [482.0120]
_cell_formula_units_Z [2]
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  2  0.2427  0.7500  0.4360  1.0
  Ba  Ba1  2  0.2720  0.7500  0.9428  1.0
  Sn  Sn2  2  0.2727  0.2500  0.1981  1.0
  Se  Se3  4  0.4961  0.0140  0.7397  1.0
  Se  Se4  2  0.0811  0.2500  0.3835  1.0
  Se  Se5  2  0.0899  0.2500  0.9131  1.0
]