data_[Ba4Ti8Se16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ti  1.5400  1.4000  0.8517
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.9823]
_cell_length_b [12.6446]
_cell_length_c [13.3245]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Ba(TiSe2)2]
_chemical_formula_sum '[Ba4 Ti8 Se16]'
_cell_volume [670.9528]
_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  0.0000  0.3828  0.2500  1
  Ti  Ti1  8  0.0000  0.1234  0.0640  1
  Se  Se2  8  0.0000  0.2382  0.5993  1
  Se  Se3  4  0.0000  0.0834  0.2500  1
  Se  Se4  4  0.0000  0.5000  0.0000  1
]