data_[Ca4Ta4Al4O20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  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 [P2_1/c]
_cell_length_a [6.5799]
_cell_length_b [8.9583]
_cell_length_c [7.6630]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.5725]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CaTaAlO5]
_chemical_formula_sum '[Ca4 Ta4 Al4 O20]'
_cell_volume [396.6893]
_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
[
  Ca  Ca0  4  0.2019  0.6623  0.2091  1
  Ta  Ta1  2  0.0000  0.0000  0.0000  1
  Ta  Ta2  2  0.5000  0.0000  0.5000  1
  Al  Al3  4  0.2615  0.1852  0.7506  1
  O  O4  4  0.0131  0.2023  0.1168  1
  O  O5  4  0.2217  0.0576  0.9055  1
  O  O6  4  0.2530  0.0658  0.5633  1
  O  O7  4  0.2578  0.5798  0.7462  1
  O  O8  4  0.4990  0.6975  0.1216  1
]