#********************************************************************************* # # Crystallographic Information File for ITQ-54 # # Reference : # Jiang, J., Yun, Y., Zou, X..D., Jorda, J. L. and Corma, A. # Chem. Sci, 6, 480-485, (2015) # # # 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_ITQ-54 _chemical_name_systematic 'ITQ-54' _cell_length_a 27.1592 _cell_length_b 25.8461 _cell_length_c 16.3764 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 1 _space_group.name_H-M_ref 'I m m m' _symmetry_space_group_name_H-M 'I m m m' _symmetry_space_group_name_Hall '-I 2 2' _space_group.IT_number 71 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 0.442 0.2711 0.0947 1.58 0.373 Ge1 Ge 0.442 0.2711 0.0947 1.58 0.627 Si2 Si 0.2074 0.1566 0.2542 1.58 0.451 Ge2 Ge 0.2074 0.1566 0.2542 1.58 0.549 Si3 Si 0.2499 0.2092 0.0948 1.58 0.299 Ge3 Ge 0.2499 0.2092 0.0948 1.58 0.701 Si4 Si 0.0574 0.1058 0.4057 1.58 0.549 Ge4 Ge 0.0574 0.1058 0.4057 1.58 0.451 Si5 Si 0.1991 0.3129 0.1488 1.58 0.369 Ge5 Ge 0.1991 0.3129 0.1488 1.58 0.631 Si6 Si 0.1561 0.06027 0.3348 1.58 0.693 Ge6 Ge 0.1561 0.06027 0.3348 1.58 0.307 Si7 Si 0.3445 0.2407 0.1919 1.58 0.404 Ge7 Ge 0.3445 0.2407 0.1919 1.58 0.596 Si8 Si 0.2176 0.0591 0.5 1.58 1 Si9 Si 0.1806 0.3859 0 1.58 0.634 Ge9 Ge 0.1806 0.3859 0 1.58 0.366 O1 O 0.4034 0.237 0.1591 4.66 1 O2 O 0.2472 0.184 0 4.66 1 O3 O 0.2409 0 0.5 4.66 1 O4 O 0.4294 0.251 0 4.66 1 O5 O 0 0.0924 0.3794 4.66 1 O6 O 0.1653 0.3511 0.0837 4.66 1 O7 O 0.1841 0.0699 0.4177 4.66 1 O8 O 0.0953 0.0709 0.3421 4.66 1 O9 O 0.1778 0.0987 0.2584 4.66 1 O10 O 0.215 0.1736 0.1578 4.66 1 O11 O 0.3088 0.2073 0.1268 4.66 1 O12 O 0.2298 0.2703 0.0923 4.66 1 O13 O 0.0693 0.086 0.5 4.66 1 O14 O 0.5 0.2576 0.1197 4.66 1 O15 O 0.2604 0.104 0.5 4.66 1 O16 O 0.4285 0.3329 0.1063 4.66 1 O17 O 0.2618 0.1487 0.3013 4.66 1 O18 O 0.164 0 0.2992 4.66 1 O19 O 0.1605 0.2849 0.2146 4.66 1 OH20 O 0.1495 0.4416 0 7.1 1 O21 O 0.3269 0.302 0.1931 4.66 1 # End of data for ITQ-54