#********************************************************************************* # # Crystallographic Information File for OSB-2 # # Reference : # Lillerud, K.P. # private communication, , , (2004) # # # 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_OSB-2 _chemical_name_systematic 'OSB-2' _cell_length_a 13.7452 _cell_length_b 13.7452 _cell_length_c 30.654 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 1 _space_group.name_H-M_ref 'I 4/m m m' _symmetry_space_group_name_H-M 'I 4/m m m' _symmetry_space_group_name_Hall '-I 4 2' _space_group.IT_number 139 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 0.5 0 0.25 3.71 0.41 Be1 Be 0.5 0 0.25 3.71 0.59 Si2 Si 0.1133 0.1133 0 3.86 1 Si3 Si 0.3942 0 0.3322 3.47 0.692 Be3 Be 0.3942 0 0.3322 3.47 0.308 Si4 Si 0.2442 0.2442 0.04727 3.94 0.562 Be4 Be 0.2442 0.2442 0.04727 3.94 0.438 Si5 Si 0.25592 0.10666 0.38612 3.55 0.683 Be5 Be 0.25592 0.10666 0.38612 3.55 0.317 O1 O 0.5 0 0.3541 7.1 1 O2 O 0.1325 0 0 7.5 1 O3 O 0.1609 0.1609 0.0425 6.47 1 O4 O 0.3358 0.0948 0.3481 6.39 1 O5 O 0.4041 0 0.28027 5.92 1 O6 O 0.2222 0 0.4026 5.76 1 O7 O 0.3346 0.1993 0.07377 6 1 O8 O 0.162 0.162 0.3675 6.23 1 O9 O 0.2798 0.2798 0 6.15 1 K1 K 0 0 0.3914 7.73 0.84 K2 K 0.2552 0 0.5 11.3 0.9776 K3 K 0.3151 0 0.0798 11.6 0.6648 K4 K 0.293 -0.141 0.2276 26.8 0.2334 K5 K 0.112 0.112 0.1232 71.8 0.415 H2O1 O2-(H2O) -0.5 -0.03 0.5 30.7 0.59 H2O2 O2-(H2O) 0 0 0.5 16.5 1.08 H2O3 O2-(H2O) 0.061 0.061 0.4773 18.9 0.254 H2O4 O2-(H2O) -0.5 -0.106 0.5 41 1.05 H2O5 O2-(H2O) -0.538 0 0.557 22.8 0.139 H2O6 O2-(H2O) 0.138 0.138 0.2803 38.6 1.08 H2O7 O2-(H2O) 0 0.226 0.2441 29.2 0.51 H2O8 O2-(H2O) 0.131 0.226 0.1822 49.7 0.54 H2O11 O2-(H2O) 0.088 0.088 0.3043 34.7 0.254 H2O12 O2-(H2O) 0.257 0 0.1015 9.86 0.5 H2O13 O2-(H2O) 0 0 0.362 9.47 0.35 H2O14 O2-(H2O) 0.219 0.405 0.266 33.9 0.255 # End of data for OSB-2