data_[Na8Sc8P16H16O64]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Sc  1.3600  1.6000  0.8850
  P  2.1900  1.0000  0.5500
  H  2.2000  0.2500  0.0000
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [10.2390]
_cell_length_b [16.2206]
_cell_length_c [8.9308]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.5738]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [NaScP2(HO4)2]
_chemical_formula_sum '[Na8 Sc8 P16 H16 O64]'
_cell_volume [1249.9414]
_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
[
  Na  Na0  4  0.3945  0.1888  0.2825  1
  Na  Na1  4  0.4639  0.3301  0.8736  1
  Sc  Sc2  4  0.0319  0.3893  0.5436  1
  Sc  Sc3  4  0.4997  0.3632  0.5031  1
  P  P4  4  0.1212  0.3111  0.2464  1
  P  P5  4  0.2000  0.2265  0.8319  1
  P  P6  4  0.3217  0.0144  0.1791  1
  P  P7  4  0.3440  0.4963  0.1505  1
  H  H8  4  0.0868  0.4231  0.0945  1
  H  H9  4  0.1326  0.0099  0.4136  1
  H  H10  4  0.2144  0.4331  0.8995  1
  H  H11  4  0.2209  0.1143  0.7179  1
  O  O12  4  0.0335  0.3680  0.0744  1
  O  O13  4  0.0457  0.2262  0.1906  1
  O  O14  4  0.0940  0.2176  0.9020  1
  O  O15  4  0.0995  0.3455  0.3896  1
  O  O16  4  0.1482  0.1633  0.6727  1
  O  O17  4  0.1859  0.4920  0.6303  1
  O  O18  4  0.1871  0.3126  0.7544  1
  O  O19  4  0.2150  0.0839  0.1667  1
  O  O20  4  0.2329  0.0379  0.5018  1
  O  O21  4  0.2932  0.3088  0.3105  1
  O  O22  4  0.3207  0.4315  0.0047  1
  O  O23  4  0.3558  0.0479  0.8252  1
  O  O24  4  0.3694  0.7933  0.4779  1
  O  O25  4  0.4052  0.4218  0.6293  1
  O  O26  4  0.4673  0.4591  0.3295  1
  O  O27  4  0.4720  0.0529  0.2114  1
]