data_[Ba8Sc4Ga4Se20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Sc  1.3600  1.6000  0.8850
  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 [4.1597]
_cell_length_b [19.0318]
_cell_length_c [13.3120]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2ScGaSe5]
_chemical_formula_sum '[Ba8 Sc4 Ga4 Se20]'
_cell_volume [1053.8597]
_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  0.1231  0.6875  1.0
  Ba  Ba1  4  0.0000  0.1294  0.3189  1.0
  Sc  Sc2  4  0.0000  0.2085  0.0246  1.0
  Ga  Ga3  4  0.0000  0.4366  0.4334  1.0
  Se  Se4  4  0.0000  0.0542  0.0395  1.0
  Se  Se5  4  0.0000  0.2954  0.6566  1.0
  Se  Se6  4  0.0000  0.3109  0.3803  1.0
  Se  Se7  4  0.0000  0.3450  0.0055  1.0
  Se  Se8  4  0.0000  0.4987  0.2776  1.0
]