data_[Ba8Sc4Sn4Se20]
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
  Sn  1.9600  1.4500  0.8300
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.2897]
_cell_length_b [18.6744]
_cell_length_c [13.5240]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2ScSnSe5]
_chemical_formula_sum '[Ba8 Sc4 Sn4 Se20]'
_cell_volume [1083.3600]
_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  0.1156  0.6809  1.0
  Ba  Ba1  4  0.0000  0.1389  0.3108  1.0
  Sc  Sc2  4  0.0000  0.2125  0.0227  1.0
  Sn  Sn3  4  0.0000  0.4536  0.4463  1.0
  Se  Se4  4  0.0000  0.0573  0.0700  1.0
  Se  Se5  4  0.0000  0.2869  0.6499  1.0
  Se  Se6  4  0.0000  0.3143  0.3822  1.0
  Se  Se7  4  0.0000  0.3524  0.9995  1.0
  Se  Se8  4  0.0000  0.4915  0.7617  1.0
]