#*********************************************************************************<br>
#<br>
# Crystallographic Information File for Sodalite Octahydrate <br>
#<br>
# Reference : <br>
#   Felsche, J., Luger, S. and Baerlocher, Ch.<br>
#   Zeolites, 6, 367-372, (1986)<br>
#<br>
#<br>
# CIF downloaded from the IZA-SC Database of Zeolite Structures<br>
# Ch. Baerlocher, L.B. McCusker and D.H. Brouwer<br>
# Database of Zeolite Structures: https://www.iza-structure.org/databases/ <br>
#<br>
#**********************************************************************************<br>


data_Sodalite_Octahydrate<br>
_chemical_name_systematic 'Sodalite Octahydrate'<br><br>

_cell_length_a      8.848<br>
_cell_length_b      8.848<br>
_cell_length_c      8.848 <br>
_cell_angle_alpha   90 <br>
_cell_angle_beta    90 <br>
_cell_angle_gamma   90<br>
_cell_formula_units_Z   1<br>

<br>_space_group.name_H-M_ref   'P -4 3 n'<br>
_symmetry_space_group_name_H-M   'P -4 3 n'<br>
_symmetry_space_group_name_Hall  'P -4n 2 3'<br>
_space_group.IT_number  218 <br>
<br>
 
 loop_<br>
_atom_site_label<br>
_atom_site_type_symbol<br>
_atom_site_fract_x<br>
_atom_site_fract_y<br>
_atom_site_fract_z<br>
_atom_site_B_iso_or_equiv<br>
_atom_site_occupancy<br>
NA  Na  0.1504  0.1504  0.1504  3.71  0.75<br>
SI1  Si  0.25  0  0.5  0.79  1<br>
AL1  Al  0.25  0.5  0  1.18  1<br>
O1  O  0.1366  0.4338  0.149  1.5  1<br>
H2O  O2-(H2O)  0.3753  0.3753  0.3753  3.08  1<br>

# End of data for Sodalite_Octahydrate<br>