#********************************************************************************* # # Crystallographic Information File for PST-21 # # Reference : # Jo, D., Park, G.T., Shin, J. and Hong, S.B. # Angew. Chem. Int. Ed., 57, 2199-2203, (2018) # # # CIF downloaded from the IZA-SC Database of Zeolite Structures # Ch. Baerlocher and L.B. McCusker, # Database of Zeolite Structures: http://www.iza-structure.org/databases/ # #********************************************************************************** data_PST-21 _chemical_name_systematic 'PST-21' _cell_length_a 9.1017 _cell_length_b 11.7322 _cell_length_c 10.9595 _cell_angle_alpha 90 _cell_angle_beta 93.2282 _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 0.1615 0.403 0.2228 2.14 1 Si2 Si 0.0853 0.8288 0.4682 2.14 1 Si3 Si 0.1441 0.1651 0.3245 2.14 1 Si4 Si 0.3236 0.4872 0.0038 2.14 1 Si5 Si 0.0459 0.582 0.391 2.14 1 O1 O 0.1576 0.5164 0.3057 2.9 1 O2 O 0.0041 0.3849 0.1487 2.9 1 O3 O 0.2007 0.2949 0.3105 2.9 1 O4 O 0.2891 0.4203 0.1277 2.9 1 O5 O 0.7571 0.3905 0.005 2.9 1 O6 O 0.0037 0.1604 0.4084 2.9 1 O7 O 0.1247 0.6969 0.4428 2.9 1 O8 O 0.2758 0.0878 0.3845 2.9 1 O9 O 0.102 0.1136 0.1902 2.9 1 O10 O 0.5 0 0.5 2.9 1 O11 O 0 0 0 2.9 1 Ow1 O 0.515 0.179 0.1657 4.66 0.421 Ow2 O 0.7637 0.2554 0.3149 4.66 0.388 Ow3 O 0.435 1.0352 0.0689 4.66 0.411 Ow4 O 0.4428 0.8559 0.1602 4.66 0.5 # End of data for PST-21