data_[Ta4Al4O16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Al  1.6100  1.2500  0.6750
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.2691]
_cell_length_b [3.8131]
_cell_length_c [6.5156]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.6865]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TaAlO4]
_chemical_formula_sum '[Ta4 Al4 O16]'
_cell_volume [290.4187]
_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
[
  Ta  Ta0  4  0.1056  0.0000  0.2331  1.0
  Al  Al1  4  0.2007  0.0000  0.8204  1.0
  O  O2  4  0.0573  0.0000  0.8639  1.0
  O  O3  4  0.1411  0.0000  0.5258  1.0
  O  O4  4  0.1417  0.5000  0.2034  1.0
  O  O5  4  0.2381  0.5000  0.8583  1.0
]