data_[Ti12P4O2]
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 [P2_1/c]
_cell_length_a [5.2338]
_cell_length_b [6.2882]
_cell_length_c [9.2851]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.7964]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ti6P2O]
_chemical_formula_sum '[Ti12 P4 O2]'
_cell_volume [253.9488]
_cell_formula_units_Z [2]
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  4  0.1074  0.6725  0.9526  1
  Ti  Ti1  4  0.3031  0.1901  0.9492  1
  Ti  Ti2  4  0.3570  0.5188  0.7389  1
  P  P3  4  0.1872  0.6157  0.2511  1
  O  O4  2  0.5000  0.0000  0.5000  1
]