data_[Ba16Cu16Si32O96]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Cu  1.9000  1.3500  0.8200
  Si  1.9000  1.1000  0.5400
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [I4_1cd]
_cell_length_a [10.0854]
_cell_length_b [10.0854]
_cell_length_c [22.7978]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [110]
_chemical_formula_structural [BaCu(SiO3)2]
_chemical_formula_sum '[Ba16 Cu16 Si32 O96]'
_cell_volume [2318.8617]
_cell_formula_units_Z [16]
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  16  0.2385  0.2511  0.2501  1
  Si  Si1  16  0.0003  0.7757  0.3762  1
  Si  Si2  16  0.0015  0.7244  0.1270  1
  Cu  Cu3  8  0.0000  0.0000  0.0681  1
  Cu  Cu4  8  0.0000  0.0000  0.1850  1
  O  O5  16  0.0267  0.3080  0.4360  1
  O  O6  16  0.0279  0.1930  0.6872  1
  O  O7  16  0.0323  0.1915  0.0681  1
  O  O8  16  0.0339  0.6934  0.3167  1
  O  O9  16  0.1238  0.6244  0.6426  1
  O  O10  16  0.1324  0.8670  0.8612  1
]