data_[Ba2Ti2Se6]
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 [P2_1/m]
_cell_length_a [5.1341]
_cell_length_b [5.0678]
_cell_length_c [11.0482]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.8958]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [BaTiSe3]
_chemical_formula_sum '[Ba2 Ti2 Se6]'
_cell_volume [280.2098]
_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  0.3361  0.7500  0.1790  1.0
  Ti  Ti1  2  0.1237  0.7500  0.6418  1.0
  Se  Se2  2  0.0489  0.2500  0.6107  1.0
  Se  Se3  2  0.1805  0.7500  0.8708  1.0
  Se  Se4  2  0.4289  0.2500  0.3771  1.0
]