#********************************************************************************* # # Crystallographic Information File for |Ba-Cl-|[Al-Si-O]-MER # # Reference : # Solov’eva, L.P., Borisov, S.V. and Bakakin, V.V. # Sov. Phys. Crystallogr., 16, 1035-1038, (1972) # # # 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_|Ba-Cl-|[Al-Si-O]-MER _chemical_name_systematic '|Ba-Cl-|[Al-Si-O]-MER' _cell_length_a 14.194 _cell_length_b 14.194 _cell_length_c 9.234 _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 BA1 Ba 0.1816 0.5 0.5 5 1 BA2 Ba 0.5 0.5 0.288 14.5 1 CL1 Cl 0.375 0.375 0.5 5.1 1 O2- O2- 0 0.5 0.25 4.8 1 SI1 Si 0.2386 0.3917 0.157 2.2 0.6667 AL1 Al 0.2386 0.3917 0.157 2.2 0.3333 O1 O 0.193 0.39 0 3.6 1 O2 O 0.35 0.35 0.156 4.6 1 O3 O 0.158 0.342 0.25 7 1 O4 O 0.257 0.5 0.213 3.3 1 # End of data for |Ba-Cl-|[Al-Si-O]-MER