#********************************************************************************* # # Crystallographic Information File for OSB-1 # # Reference : # Kongshaug, K.O., Fjellvåg, H., Lillerud, K.P., Gier, T.E., Stucky, G.D. and Cheetham, A.K. # private communication, , , (0) # # # 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-1 _chemical_name_systematic 'OSB-1' _cell_length_a 10.0928 _cell_length_b 10.0928 _cell_length_c 7.6264 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_formula_units_Z 1 _space_group.name_H-M_ref 'P 32' _symmetry_space_group_name_H-M 'P 32' _symmetry_space_group_name_Hall 'P 32' _space_group.IT_number 145 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 0.5818 0.2893 0.7241 1.03 0.58 Be1 Be 0.5818 0.2893 0.7241 1.03 0.42 Si2 Si 0.2899 0.5811 0.0599 0.71 0.53 Be2 Be 0.2899 0.5811 0.0599 0.71 0.47 Si3 Si 0.0007 0.4976 0.2277 1.03 0.73 Be3 Be 0.0007 0.4976 0.2277 1.03 0.28 O1 O 0.68 0.371 0.554 1.58 1 O2 O 0.312 0.691 0.882 2.45 1 O3 O 0.465 0.107 0.681 1.66 1 O4 O 0.349 0.456 0.018 2.21 1 O5 O 0.107 0.464 0.102 1.97 1 O6 O 0.469 0.356 0.772 1.74 1 K11 K 0.005 0.462 0.72 3.95 0.44 K12 K -0.006 0.527 0.718 4.5 0.56 K2 K 0.185 0.075 0.714 20.53 0.79 H2O1 O2-(H2O) 0.115 0.171 0.051 9.24 1 H2O2 O2-(H2O) 0.136 0.327 0.584 15 1 H2O3 O2-(H2O) -0.138 0.189 -0.079 14.21 1 # End of data for OSB-1