data_[Ba6Sc2Sn16]
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
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [8.9843]
_cell_length_b [8.9843]
_cell_length_c [11.2860]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [121]
_chemical_formula_structural [Ba3ScSn8]
_chemical_formula_sum '[Ba6 Sc2 Sn16]'
_cell_volume [910.9741]
_cell_formula_units_Z [2]
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  0.5000  0.2500  1
  Ba  Ba1  2  0.0000  0.0000  0.5000  1
  Sc  Sc2  2  0.0000  0.0000  0.0000  1
  Sn  Sn3  8  0.1246  0.8754  0.2158  1
  Sn  Sn4  8  0.2246  0.2246  0.0857  1
]