#********************************************************************************* # # Crystallographic Information File for Chabazite # # Reference : # Calligaris, M., Nardin, G. and Randaccio, L. # Zeolites, 3, 205-208, (1983) # # # 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_Chabazite _chemical_name_systematic 'Chabazite' _cell_length_a 9.459 _cell_length_b 9.459 _cell_length_c 9.459 _cell_angle_alpha 94.07 _cell_angle_beta 94.07 _cell_angle_gamma 94.07 _cell_formula_units_Z 1 _space_group.name_H-M_ref 'R -3 m' _symmetry_space_group_name_H-M 'R -3 m' _symmetry_space_group_name_Hall '-P 3* 2' _space_group.IT_number 166 _space_group.IT_coordinate_system_code 'R' 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 K1 K 0.2222 0.2222 0.2222 2.075 0.97 K2 K 0.5611 0.5611 0.2506 9.017 0.15 K3 K 0.5255 0.5255 0.1064 9.96 0.22 SI1 Si 0.1033 0.3331 0.8743 0.89 0.68 AL1 Al 0.1033 0.3331 0.8743 0.89 0.32 O1 O 0.2665 -0.2665 0 2.375 1 O2 O 0.1506 -0.1506 0.5 2.076 1 O3 O 0.2503 0.2503 0.893 2.216 1 O4 O 0.0204 0.0204 0.3193 2.213 1 H2O1 O2-(H2O) 0 0.5 0.5 12.633 0.61 H2O2 O2-(H2O) 0.7387 0.7387 0.4784 8.133 0.77 H2O3 O2-(H2O) 0.4469 0.4469 0.226 12.633 0.13 # End of data for Chabazite