#********************************************************************************* # # Crystallographic Information File for Na-X, hydrated # # Reference : # Olson, D.H. # J. Phys. Chem., 74, 2758-2764, (1970) # # # 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_Na-X_hydrated _chemical_name_systematic 'Na-X, hydrated' _cell_length_a 25.028 _cell_length_b 25.028 _cell_length_c 25.028 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 1 _space_group.name_H-M_ref 'F d -3' _symmetry_space_group_name_H-M 'F d -3' _symmetry_space_group_name_Hall '-F 2uv 2vw 3' _space_group.IT_number 203 _space_group.IT_coordinate_system_code '2' 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 NA1 Na 0 0 0 2.53 0.54 NA2 Na 0.06 0.06 0.06 0.5 0.24 NA3 Na 0.23 0.23 0.23 0.5 0.39 NA4 Na 0.238 0.238 0.238 0.5 0.36 SI1 Si -0.05291 0.12457 0.03509 1.16 1 SI2 Si -0.05352 0.03671 0.12309 1.04 0.08 AL2 Al -0.05352 0.03671 0.12309 1.04 0.92 O1 O -0.1099 0.0002 0.1054 2.2 1 O2 O -0.0025 -0.0041 0.1445 1.76 1 O3 O -0.0321 0.073 0.068 2.18 1 O4 O -0.0706 0.0772 0.1761 2.11 1 H2O1 O2-(H2O) 0.074 0.074 0.074 0.61 0.36 H2O2 O2-(H2O) 0.093 0.086 0.176 1.66 0.27 H2O3 O2-(H2O) 0.245 0.245 0.245 0.87 0.24 H2O4 O2-(H2O) 0.281 0.298 0.275 0.95 0.13 H2O5 O2-(H2O) 0.353 0.345 0.186 3.58 0.31 H2O6 O2-(H2O) 0.239 0.24 0.392 3.58 0.29 H2O7 O2-(H2O) 0.174 0.204 0.422 1.55 0.18 H2O8 O2-(H2O) 0.212 0.387 0.288 2.82 0.17 H2O9 O2-(H2O) 0.312 0.381 0.2 1.92 0.1 H2O10 O2-(H2O) 0.258 0.412 0.204 2.42 0.14 # End of data for Na-X_hydrated