data_[Ba6Si46]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Si  1.9000  1.1000  0.5400
]
_symmetry_space_group_name_H-M [Pm-3n]
_cell_length_a [10.3025]
_cell_length_b [10.3025]
_cell_length_c [10.3025]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [223]
_chemical_formula_structural [Ba3Si23]
_chemical_formula_sum '[Ba6 Si46]'
_cell_volume [1093.5182]
_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  6  0.0000  0.2500  0.5000  1
  Si  Si1  24  0.0000  0.3045  0.1205  1
  Si  Si2  16  0.1842  0.1842  0.1842  1
  Si  Si3  6  0.0000  0.5000  0.2500  1
]