data_[Na16Ca8P8S4O48]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Ca  1.0000  1.8000  1.1400
  P  2.1900  1.0000  0.5500
  S  2.5800  1.0000  0.8800
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [16.2356]
_cell_length_b [9.5114]
_cell_length_c [9.4166]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.6447]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Na4Ca2P2SO12]
_chemical_formula_sum '[Na16 Ca8 P8 S4 O48]'
_cell_volume [1196.3147]
_cell_formula_units_Z [4]
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  0.1852  0.0551  0.1153  1
  Na  Na1  4  0.2547  0.2351  0.5094  1
  Na  Na2  4  0.3333  0.4262  0.8959  1
  Na  Na3  4  0.4871  0.1216  0.7481  1
  Ca  Ca4  4  0.0955  0.2447  0.6512  1
  Ca  Ca5  4  0.4025  0.2509  0.3446  1
  P  P6  4  0.3463  0.0956  0.9419  1
  P  P7  4  0.4990  0.4400  0.7497  1
  S  S8  4  0.1532  0.4040  0.0558  1
  O  O9  4  0.0587  0.3478  0.0251  1
  O  O10  4  0.0620  0.0348  0.7123  1
  O  O11  4  0.0748  0.8434  0.9040  1
  O  O12  4  0.1574  0.3727  0.9053  1
  O  O13  4  0.1600  0.4400  0.5793  1
  O  O14  4  0.2377  0.3365  0.2175  1
  O  O15  4  0.2600  0.1691  0.7728  1
  O  O16  4  0.3362  0.0675  0.4190  1
  O  O17  4  0.3420  0.1299  0.0983  1
  O  O18  4  0.4232  0.3463  0.5915  1
  O  O19  4  0.4356  0.4684  0.2897  1
  O  O20  4  0.4453  0.1503  0.9731  1
]