data_[Ba4Sc16Se24]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.9978]
_cell_length_b [12.9354]
_cell_length_c [20.5021]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Ba(Sc2Se3)2]
_chemical_formula_sum '[Ba4 Sc16 Se24]'
_cell_volume [1060.2298]
_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  0.3410  0.7500  1
  Sc  Sc1  8  0.0000  0.1388  0.0379  1
  Sc  Sc2  8  0.0000  0.4051  0.1248  1
  Se  Se3  8  0.0000  0.0391  0.1517  1
  Se  Se4  8  0.0000  0.2312  0.5843  1
  Se  Se5  4  0.0000  0.3519  0.2500  1
  Se  Se6  4  0.0000  0.5000  0.0000  1
]