#********************************************************************************* # # Crystallographic Information File for ITQ-40 (partially calcined) # # Reference : # Corma, A., Díaz-Cabañas, M.J., Rey, F., Afeworki, M., Dorset, D.L., Soled, S.L., Strohmaier, K.G. # Proc. Natl. Acad. Sci., 107, 13997-14002, (2010) # # CIF downloaded from the IZA-SC Database of Zeolite Structures # Ch. Baerlocher, L.B. McCusker, D.H. Brouwer and B. Marler # Database of Zeolite Structures: https://www.iza-structure.org/databases/ # #***************************************************************************************** data_ITQ-40_(partially_calcined) _chemical_name_systematic 'ITQ-40 (partially calcined)' _cell_length_a 16.469 _cell_length_b 16.469 _cell_length_c 32.192 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_formula_units_Z 1 _space_group.name_H-M_ref 'P 63/m m c' _symmetry_space_group_name_H-M 'P 63/m m c' _symmetry_space_group_name_Hall '-P 6c 2c' _space_group.IT_number 194 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 0.4716 0.3314 0.0335 3.55 0.574 Ge1 Ge 0.4716 0.3314 0.0335 3.55 0.426 Si2 Si 0.366 0.4363 0.0628 3.55 0.574 Ge2 Ge 0.366 0.4363 0.0628 3.55 0.426 Si3 Si 0.2266 0.4531 0.1208 3.55 0.574 Ge3 Ge 0.2266 0.4531 0.1208 3.55 0.426 Si4 Si 0.2728 0.5456 0.2045 3.55 0.574 Ge4 Ge 0.2728 0.5456 0.2045 3.55 0.426 Si5 Si 0.33333 0.66667 0.0788 3.55 0.574 Ge5 Ge 0.33333 0.66667 0.0788 3.55 0.426 O1 O 0.466 0.2329 0.0514 14.13 1 O2 O 0.5818 0.4182 0.0415 14.13 1 O3 O 0.45 0.3237 0.9823 14.13 1 O4 O 0.405 0.3594 0.0624 14.13 1 O5 O 0.2907 0.4087 0.1022 14.13 1 O6 O 0.4624 0.5376 0.0753 14.13 1 O7 O 0.227 0.4539 0.1724 14.13 1 O8 O 0.2809 0.5618 0.1019 14.13 1 O9 O 0.2449 0.4899 0.25 14.13 1 O10 O 0.2219 0.611 0.2001 14.13 1 O11 O 0.33333 0.66667 0.0286 14.13 1 # End of data for ITQ-40_(partially_calcined)