data_[Ba8Ti4Ga4Se20]
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
  Ga  1.8100  1.3000  0.7600
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.1682]
_cell_length_b [18.8083]
_cell_length_c [13.1222]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2TiGaSe5]
_chemical_formula_sum '[Ba8 Ti4 Ga4 Se20]'
_cell_volume [1028.7265]
_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  0.1249  0.6926  1.0
  Ba  Ba1  4  0.0000  0.1321  0.3114  1.0
  Ti  Ti2  4  0.0000  0.2118  0.0237  1.0
  Ga  Ga3  4  0.0000  0.4356  0.4370  1.0
  Se  Se4  4  0.0000  0.0589  0.0428  1.0
  Se  Se5  4  0.0000  0.2960  0.6479  1.0
  Se  Se6  4  0.0000  0.3084  0.3845  1.0
  Se  Se7  4  0.0000  0.3434  0.0051  1.0
  Se  Se8  4  0.0000  0.4987  0.2789  1.0
]