data_[Ba4Si2Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Si  1.9000  1.1000  0.5400
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.0703]
_cell_length_b [7.1257]
_cell_length_c [9.3041]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.4086]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Ba2SiSe4]
_chemical_formula_sum '[Ba4 Si2 Se8]'
_cell_volume [444.7630]
_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  0.2153  0.7500  0.5444  1.0
  Ba  Ba1  2  0.2816  0.7500  0.0729  1.0
  Si  Si2  2  0.2051  0.2500  0.2889  1.0
  Se  Se3  4  0.0028  0.0036  0.7716  1.0
  Se  Se4  2  0.3575  0.2500  0.5465  1.0
  Se  Se5  2  0.4107  0.2500  0.1402  1.0
]