data_[Ti16Zn8P16O64]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Zn  1.6500  1.3500  0.8800
  P  2.1900  1.0000  0.5500
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [17.0200]
_cell_length_b [5.1445]
_cell_length_c [16.7721]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.9270]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ti2Zn(PO4)2]
_chemical_formula_sum '[Ti16 Zn8 P16 O64]'
_cell_volume [1309.3388]
_cell_formula_units_Z [8]
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  8  0.0876  0.2997  0.4569  1
  Ti  Ti1  4  0.0000  0.3154  0.2500  1
  Ti  Ti2  4  0.2500  0.2500  0.0000  1
  Zn  Zn3  8  0.1737  0.3150  0.1643  1
  P  P4  8  0.0118  0.2197  0.6169  1
  P  P5  8  0.2237  0.2665  0.3689  1
  O  O6  8  0.0135  0.0714  0.1458  1
  O  O7  8  0.0523  0.4002  0.6990  1
  O  O8  8  0.0628  0.2356  0.5608  1
  O  O9  8  0.0880  0.2972  0.9433  1
  O  O10  8  0.1266  0.2454  0.3539  1
  O  O11  8  0.2192  0.5909  0.0483  1
  O  O12  8  0.2336  0.1520  0.2890  1
  O  O13  8  0.2443  0.0526  0.1072  1
]