#********************************************************************************* # # Crystallographic Information File for Beta polymorph A, siliceous # # Reference : # Newsam, J.M., Treacy, M.M.J., Koetsier, W.T. and de Gruyter, C.B. # Proc. R. Soc. Lond. A, 420, 375-405, (1988) # # # 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_Beta_polymorph_A_siliceous _chemical_name_systematic 'Beta polymorph A, siliceous' _cell_length_a 12.66139 _cell_length_b 12.66139 _cell_length_c 26.40612 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 1 _space_group.name_H-M_ref 'P 41 2 2' _symmetry_space_group_name_H-M 'P 41 2 2' _symmetry_space_group_name_Hall 'P 4w 2c' _space_group.IT_number 91 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 0.33694 0.79277 0.05619 0 1 SI2 Si 0.33711 0.54031 0.05606 0 1 SI3 Si 0.71647 0.793 0.05872 0 1 SI4 Si 0.71656 0.54076 0.05884 0 1 SI5 Si 0.95425 0.79364 0.05555 0 1 SI6 Si 0.95434 0.5404 0.05556 0 1 SI7 Si 0.14278 0.85722 0.125 0 1 SI8 Si 0.52836 0.85702 0.12552 0 1 SI9 Si 0.52842 0.47158 0.125 0 1 O10 O 0.33623 0.66652 0.06515 0 1 O11 O 0.33454 0.81732 -0.00385 0 1 O12 O 0.23433 0.84457 0.08279 0 1 O13 O 0.44268 0.84276 0.08069 0 1 O20 O 0.33456 0.51612 -0.00402 0 1 O21 O 0.23464 0.48822 0.08264 0 1 O22 O 0.44301 0.49038 0.08043 0 1 O30 O 0.71891 0.6669 0.06809 0 1 O31 O 0.83544 0.83902 0.06074 0 1 O32 O 0.64609 0.84874 0.10222 0 1 O40 O 0.83559 0.4949 0.06084 0 1 O41 O 0.64627 0.48518 0.10242 0 1 O50 O 1 0.82149 0 0 1 O51 O 0.95304 0.66702 0.06321 0 1 O52 O 1.02844 0.84708 0.09824 0 1 O60 O 1 0.51256 0 0 1 O61 O 1.02874 0.48708 0.09821 0 1 # End of data for Beta_polymorph_A_siliceous