#*********************************************************************************
#
# Crystallographic Information File for PST-29
#
# Reference :
# Lee, H., Shin, J., Choi, W., Choi, H.J., Yang, T., Zou, X. and Hong, S.B.
# Chem. Mater., 30, 6619-6623, (2018)
#
#
# 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-29
_chemical_name_systematic 'PST-29'
_cell_length_a 25.039
_cell_length_b 25.039
_cell_length_c 25.039
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 1
_space_group.name_H-M_ref 'I m -3 m'
_symmetry_space_group_name_H-M 'I m -3 m'
_symmetry_space_group_name_Hall '-I 4 2 3'
_space_group.IT_number 229
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
Si1 Si 0.43747 0.25 0.06253 0.61586 1
Si2 Si 0.36204 0.15046 0.06218 0.46979 1
Si3 Si 0.23828 0.15024 0.06191 0.43426 1
O1 O 0.30006 0.16877 0.07133 1.06592 1
O2 O 0.40123 0.19873 0.08023 2.0055 1
O3 O 0.37299 0.13404 0 1.31858 1
O4 O 0.5 0.23491 0.07313 1.68968 1
O5 O 0.22786 0.1326 0 0.98696 1
O6 O 0.37667 0.09815 0.09815 1.75284 1
O7 O 0.20054 0.20054 0.07808 1.60282 1
O8 O 0.22341 0.09899 0.09899 1.57914 1
Na1 Na 0 0 0.22334 7.89568 0.361
Na2 Na 0 0 0.34141 7.89568 0.274
Na3 Na 0.4371 0.2091 0.2091 7.89568 0.239
Na4 Na 0.54 0.155 0.155 7.89568 0.264
OW1 O 0.5 0.1348 0.1348 4.34262 0.571
OW2 O -0.0965 -0.0965 0.5 7.89568 0.417
OW3 O 0.0389 0.0389 0.1481 7.89568 0.277
C1 C 0.3572 0.211 0.213 2.68453 0.0647
N1 N 0.3047 0.2255 0.2364 3.4741 0.0647
C2 C 0.2616 0.2225 0.1938 3.63201 0.0647
C3 C 0.2115 0.2489 0.2159 4.18471 0.0647
C4 C 0.3071 0.282 0.2583 4.18471 0.0647
C5 C 0.2576 0.2911 0.2924 4.50054 0.0647
C6 C 0.2912 0.1871 0.281 5.05324 0.0647
C7 C 0.2329 0.1953 0.2963 5.36906 0.0647
N2 N 0.2159 0.2501 0.2764 4.81636 0.0647
C8 C 0.1635 0.265 0.3 4.34262 0.0647
C9 C 0.02292 -0.0145 0.60923 3.94784 0.0477
N3 N 0.02263 -0.0081 0.54997 3.94784 0.0477
C10 C 0.07919 0.003889 0.52952 3.94784 0.0477
C11 C 0.0742 0.0256 0.473 3.94784 0.0477
C12 C -0.0128 0.0389 0.5344 3.94784 0.0477
C13 C -0.0236 0.035 0.4746 3.94784 0.0477
C14 C 0.0034 -0.0586 0.5223 3.94784 0.0477
C15 C 0.0179 -0.0548 0.4634 3.94784 0.0477
N4 N 0.02228 0.004107 0.44931 3.94784 0.0477
C16 C 0.02216 0.0108 0.39022 3.94784 0.0477
# End of data for PST-29