#*********************************************************************************
#
# Crystallographic Information File for PST-31, calcined dehydrated
#
# Reference :
# Jo, D., Zhang, Y., Lee, J.H., Mayoral, A., Shin, J., Kang, N.Y., Park, Y.-K., Hong, S.B.
# Angew. Chem. Int. Ed., 60, 5936-5940, (2021)
#
#
# 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-31_calcined_dehydrated
_chemical_name_systematic 'PST-31, calcined dehydrated'
_cell_length_a 13.8222
_cell_length_b 14.3797
_cell_length_c 17.2724
_cell_angle_alpha 90
_cell_angle_beta 128.972
_cell_angle_gamma 90
_cell_formula_units_Z 1
_space_group.name_H-M_ref 'P 1 21/c 1'
_symmetry_space_group_name_H-M 'P 1 21/c 1'
_symmetry_space_group_name_Hall '-P 2ybc'
_space_group.IT_number 14
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 0.3282 0.4363 0.0473 1 1
Si2 Si 0.5988 0.1091 0.3302 1 1
Si3 Si 0.4379 0.0995 0.1028 1 1
Si4 Si 0.286 0.5823 0.5004 1 1
Si5 Si 0.2701 0.7979 0.1442 1 1
Si6 Si 0.6052 0.3794 0.1415 1 1
Si7 Si 0.2303 0.0523 0.3297 1 1
Si8 Si 0.3824 0.2055 0.3161 1 1
Si9 Si 0.2606 0.2486 0.0971 1 1
Si10 Si 0.0076 0.3493 0.4781 1 1
Si11 Si 0.0117 0.5295 0.3789 1 1
Si12 Si 0.5543 0.2068 0.0174 1 1
O1 O 0.3164 0.5279 0.0927 1.36 1
O2 O 0.47128 0.4234 0.0935 1.36 1
O3 O 0.2438 0.0545 0.42895 1.36 1
O4 O 0.2837 0.34865 0.0729 1.36 1
O5 O 0.5389 0.0746 0.21962 1.36 1
O6 O 0.313 0.69682 0.1391 1.36 1
O7 O 0.48961 0.138 0.3348 1.36 1
O8 O 0.3735 0.00738 0.0397 1.36 1
O9 O 0.3369 0.1709 0.0877 1.36 1
O10 O 0.5067 0.1494 0.06647 1.36 1
O11 O 0.7013 0.3723 0.40808 1.36 1
O12 O 0.1461 0.5525 0.4136 1.36 1
O13 O 0.6748 0.1575 0.0434 1.36 1
O14 O 0.6559 0.3255 0.24112 1.36 1
O15 O 0.1236 0.7951 0.0889 1.36 1
O16 O 0.6987 0.4622 0.1668 1.36 1
O17 O 0.5929 0.31044 0.0633 1.36 1
O18 O 0.2899 0.1438 0.3221 1.36 1
O19 O 0.0861 0.0436 0.2382 1.36 1
O20 O 0.3057 0.2511 0.20873 1.36 1
O21 O 0.4453 0.2856 0.39909 1.36 1
O22 O 0.1154 0.2254 0.0209 1.36 1
O23 O 0.0101 0.4234 0.4091 1.36 1
O24 O 0.0232 0.0979 0.06741 1.36 1
Ow1 O 0.8516 0.9935 0.2823 6.3 1
Ow2 O 1.0128 0.2974 0.2021 6.3 1
Ow3 O 0.9768 0.4133 0.0524 6.3 1
# End of data for PST-31_calcined_dehydrated