data_[Ti6Nb6P18O72]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Nb  1.6000  1.4500  0.8200
  P  2.1900  1.0000  0.5500
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [R3c]
_cell_length_a [8.7061]
_cell_length_b [8.7061]
_cell_length_c [22.4725]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [161]
_chemical_formula_structural [TiNb(PO4)3]
_chemical_formula_sum '[Ti6 Nb6 P18 O72]'
_cell_volume [1475.1100]
_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
[
  Ti  Ti0  6  0.0000  0.0000  0.3567  1
  Nb  Nb1  6  0.0000  0.0000  0.1421  1
  P  P2  18  0.0520  0.3790  0.9173  1
  O  O3  18  0.0271  0.1947  0.9064  1
  O  O4  18  0.0305  0.1999  0.1948  1
  O  O5  18  0.1609  0.6929  0.7596  1
  O  O6  18  0.1656  0.4670  0.9723  1
]