data_[Ba12Si4O20]
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
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [7.4109]
_cell_length_b [7.4109]
_cell_length_c [11.3826]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Ba3SiO5]
_chemical_formula_sum '[Ba12 Si4 O20]'
_cell_volume [625.1539]
_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  8  0.1831  0.3169  0.0000  1.0
  Ba  Ba1  4  0.0000  0.0000  0.2500  1.0
  Si  Si2  4  0.0000  0.5000  0.2500  1.0
  O  O3  16  0.1265  0.3735  0.3376  1.0
  O  O4  4  0.0000  0.0000  0.0000  1.0
]