data_[Ba6Ti6Si18O54]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ti  1.5400  1.4000  0.8517
  Si  1.9000  1.1000  0.5400
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P31c]
_cell_length_a [11.4474]
_cell_length_b [11.4474]
_cell_length_c [9.7745]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [159]
_chemical_formula_structural [BaTi(SiO3)3]
_chemical_formula_sum '[Ba6 Ti6 Si18 O54]'
_cell_volume [1109.2783]
_cell_formula_units_Z [6]
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  2  0.0000  0.0000  0.4987  1
  Ba  Ba1  2  0.3333  0.6667  0.0258  1
  Ba  Ba2  2  0.3333  0.6667  0.5272  1
  Ti  Ti3  6  0.0003  0.3335  0.0171  1
  Si  Si4  6  0.0509  0.5474  0.2698  1
  Si  Si5  6  0.1197  0.8370  0.2616  1
  Si  Si6  6  0.1698  0.7859  0.7697  1
  O  O7  6  0.0452  0.8182  0.7749  1
  O  O8  6  0.0714  0.2499  0.3971  1
  O  O9  6  0.0767  0.2406  0.1217  1
  O  O10  6  0.0876  0.5018  0.4122  1
  O  O11  6  0.0884  0.4897  0.1366  1
  O  O12  6  0.1061  0.6206  0.7658  1
  O  O13  6  0.1521  0.7125  0.2602  1
  O  O14  6  0.1613  0.4162  0.6296  1
  O  O15  6  0.1641  0.4261  0.9056  1
]