#*********************************************************************************
#
# Crystallographic Information File for PST-33
#
# Reference :
# Lee, H., Choi, W., Choi, H.J., Hong, S.B.
# ACS Materials Lett., 2, 981-985, (2020)
#
#
# CIF downloaded from the IZA-SC Database of Zeolite Structures
# Ch. Baerlocher, L.B. McCusker and D.H. Brouwer
# Database of Zeolite Structures: https://www.iza-structure.org/databases/
#
#**********************************************************************************
data_PST-33
_chemical_name_systematic 'PST-33'
_cell_length_a 12.9952
_cell_length_b 12.9952
_cell_length_c 10.177
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_space_group.name_H-M_ref 'P -3'
_symmetry_space_group_name_H-M 'P -3'
_symmetry_space_group_name_Hall '-P 3'
_space_group.IT_number 147
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Na2 Na 0.6667 0.3333 0.103 26.84 0.347
Na1 Na 0 0 0.175 4.85 0.991
O1W O 0.0781 0.1553 0.007 3.08 0.344
N1 N 0.631 0.324 -0.376 13.18 0.221
C1 C 0.759 0.378 -0.343 11.76 0.221
H1A H 0.8001 0.4647 -0.36 14.05 0.221
H1B H 0.7962 0.3434 -0.4 14.05 0.221
C2 C 0.773 0.355 -0.199 9.47 0.221
H2A H 0.8012 0.2969 -0.1903 11.37 0.221
H2B H 0.8307 0.4296 -0.1539 11.37 0.221
C3 C 0.649 0.305 -0.141 8.92 0.221
H3A H 0.6509 0.3432 -0.0559 10.74 0.221
H3B H 0.6095 0.218 -0.1285 10.74 0.221
C4 C 0.587 0.338 -0.247 11.45 0.221
H4A H 0.4995 0.2846 -0.2414 13.74 0.221
H4B H 0.6047 0.4207 -0.2353 13.74 0.221
C5 C 0.61 0.385 -0.487 14.05 0.221
H5A H 0.6618 0.4724 -0.479 16.9 0.221
H5B H 0.5264 0.3653 -0.4901 16.9 0.221
C6 C 0.644 0.338 -0.61 12 0.221
H6A H 0.5895 0.3266 -0.6839 14.45 0.221
H6B H 0.7264 0.3932 -0.6374 14.45 0.221
C7 C 0.629 0.219 -0.565 12.55 0.221
H7A H 0.7065 0.2212 -0.5655 15.08 0.221
H7B H 0.5732 0.1533 -0.6228 15.08 0.221
C8 C 0.58 0.2 -0.424 13.74 0.221
H8A H 0.4916 0.1586 -0.4243 16.5 0.221
H8B H 0.6063 0.1545 -0.3703 16.5 0.221
O1 O -0.0942 0.0944 0.3206 3.56 1
O2 O -0.0365 0.3188 0.258 3.53 1
O3 O 0.1304 0.2601 0.3014 3.97 1
O4 O 0.2694 0.2696 0.4997 3.56 1
O5 O 0.3551 0.3186 0.2586 3.65 1
O6 O 0.338 0.3376 0.0005 4.07 1
O7 O 0.5487 0.4513 0.12 3.92 1
O8 O 0.7816 0.5632 0.092 4.03 1
Si1 Si -0.00045 0.23671 0.34626 2.81 1
Si2 Si 0.23701 0.23664 0.34594 2.81 1
Si3 Si 0.42042 0.33238 0.11766 2.75 1
Si4 Si 0.66774 0.57972 0.11775 2.76 1
# End of data for PST-33