#*********************************************************************************<br>
#<br>
# Crystallographic Information File for SAPO-31, as-made <br>
#<br>
# Reference : <br>
#   Baur, W.H., Joswig, W., Kassner, D. and Kornatowski, J.<br>
#   Acta Crystallogr., B50, 290-294, (1994)<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_SAPO-31_as-made<br>
_chemical_name_systematic 'SAPO-31, as-made'<br><br>

_cell_length_a      20.839<br>
_cell_length_b      20.839<br>
_cell_length_c      5.041 <br>
_cell_angle_alpha   90 <br>
_cell_angle_beta    90 <br>
_cell_angle_gamma   120<br>
_cell_formula_units_Z   1<br>

<br>_space_group.name_H-M_ref   'R -3'<br>
_symmetry_space_group_name_H-M   'R -3'<br>
_symmetry_space_group_name_Hall  '-R 3'<br>
_space_group.IT_number  148 <br>
_space_group.IT_coordinate_system_code  'H'<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>
Al  Al  0.61736  0.08455  0.0381  1.89  0.984<br>
P  P  0.47126  0.08774  0.1138  1.31  0.926<br>
O1  O  0.55134  0.10711  0.1317  3  1<br>
O2  O  0.4239  0.00893  0.0133  3.32  1<br>
O3  O  0.44586  0.09533  0.388  3.32  1<br>
O4  O  0.46468  0.14061  0.9208  3.32  1<br>
C1  C  0.046  0.013  0.111  15.79  0.46<br>
C2  C  0.064  0.029  0.388  15.79  0.25<br>
C3  C  0  0  0.3  15.79  0.33<br>

# End of data for SAPO-31_as-made<br>