data_[Ba1Al2Si2O8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Al  1.6100  1.2500  0.6750
  Si  1.9000  1.1000  0.5400
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P-3]
_cell_length_a [5.3450]
_cell_length_b [5.3450]
_cell_length_c [7.9633]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [147]
_chemical_formula_structural [BaAl2(SiO4)2]
_chemical_formula_sum '[Ba1 Al2 Si2 O8]'
_cell_volume [197.0244]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.0000  1.0
  Al  Al1  2  0.3333  0.6667  0.7031  1.0
  Si  Si2  2  0.3333  0.6667  0.2865  1.0
  O  O3  6  0.0112  0.4376  0.2096  1.0
  O  O4  2  0.3333  0.6667  0.4874  1.0
]