data_[Ti9P3O21]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  P  2.1900  1.0000  0.5500
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [8.0203]
_cell_length_b [8.0203]
_cell_length_c [6.9968]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Ti3PO7]
_chemical_formula_sum '[Ti9 P3 O21]'
_cell_volume [389.7718]
_cell_formula_units_Z [3]
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  9  0.2170  0.4340  0.2498  1
  P  P1  3  0.0000  0.0000  0.0128  1
  O  O2  9  0.0609  0.5304  0.1428  1
  O  O3  9  0.1057  0.2115  0.0716  1
  O  O4  3  0.0000  0.0000  0.7825  1
]