data_[Ba8Y4Ga4Se20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Y  1.2200  1.8000  1.0400
  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 [4.2312]
_cell_length_b [19.2128]
_cell_length_c [13.4633]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2YGaSe5]
_chemical_formula_sum '[Ba8 Y4 Ga4 Se20]'
_cell_volume [1094.4738]
_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  0.1216  0.6862  1.0
  Ba  Ba1  4  0.0000  0.1264  0.3257  1.0
  Y  Y2  4  0.0000  0.2052  0.0266  1.0
  Ga  Ga3  4  0.0000  0.4396  0.4284  1.0
  Se  Se4  4  0.0000  0.0468  0.0321  1.0
  Se  Se5  4  0.0000  0.2967  0.6677  1.0
  Se  Se6  4  0.0000  0.3148  0.3758  1.0
  Se  Se7  4  0.0000  0.3490  0.0078  1.0
  Se  Se8  4  0.0000  0.4997  0.2736  1.0
]