data_[Ba8Ti4In4Se20]
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
  In  1.7800  1.5500  0.9400
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.2408]
_cell_length_b [18.7653]
_cell_length_c [13.2563]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2TiInSe5]
_chemical_formula_sum '[Ba8 Ti4 In4 Se20]'
_cell_volume [1054.9261]
_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  0.1218  0.6907  1
  Ba  Ba1  4  0.0000  0.1372  0.3064  1
  Ti  Ti2  4  0.0000  0.2159  0.0213  1
  In  In3  4  0.0000  0.4433  0.4444  1
  Se  Se4  4  0.0000  0.0581  0.0598  1
  Se  Se5  4  0.0000  0.2918  0.6427  1
  Se  Se6  4  0.0000  0.3071  0.3833  1
  Se  Se7  4  0.0000  0.3474  0.0033  1
  Se  Se8  4  0.0000  0.4960  0.7720  1
]