#********************************************************************************* # # Crystallographic Information File for CIT-7, calcined # # Reference : # Schmidt, J.E., Xie, D., Rea, T. and Davis, M.E. # Chem. Sci., 6, 1728-1734, (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_CIT-7_calcined _chemical_name_systematic 'CIT-7, calcined' _cell_length_a 13.0187 _cell_length_b 11.2063 _cell_length_c 9.3758 _cell_angle_alpha 92.82 _cell_angle_beta 107.2 _cell_angle_gamma 103.26 _cell_formula_units_Z 1 _space_group.name_H-M_ref 'P -1' _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' _space_group.IT_number 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 O1 O 0.2236 0.5059 0.0497 1.07 1 O2 O 0.3564 0.4201 0.2714 1.07 1 O3 O 0.324 0.6411 0.3146 1.07 1 O4 O 0.1662 0.4463 0.286 1.07 1 O5 O 0.3703 0.6646 0.9715 1.07 1 O6 O 0.1691 0.5937 0.7893 1.07 1 O7 O 0.2986 0.4377 0.8372 1.07 1 O8 O 0.3411 0.2514 0.7003 1.07 1 O9 O 0.4275 0.4816 0.665 1.07 1 O10 O 0.2112 0.3738 0.5487 1.07 1 O11 O 0.1312 0.5669 0.4991 1.07 1 O12 O 1.0012 0.3462 0.3897 1.07 1 O13 O 0.3314 0.0139 0.6712 1.07 1 O14 O 0.5093 0.1725 0.6611 1.07 1 O15 O 0.4571 0.1536 0.9168 1.07 1 O16 O 0.4093 0.8471 0.8129 1.07 1 O17 O 0.2014 0.7903 0.6425 1.07 1 O18 O 0.3636 0.8314 0.5162 1.07 1 O19 O 0.4693 0.3106 0.1474 1.07 1 O20 O 0.4992 0.3135 0.4408 1.07 1 Si1 Si 0.268 0.5033 0.2286 0.8 1 Si2 Si 0.2646 0.5496 0.9108 0.8 1 Si3 Si 0.321 0.3874 0.6886 0.8 1 Si4 Si 0.1261 0.4313 0.4305 0.8 1 Si5 Si 0.4105 0.1493 0.7367 0.8 1 Si6 Si 0.3255 0.8692 0.6586 0.8 1 Si7 Si 0.1261 0.6529 0.6366 0.8 1 Si8 Si 0.4754 0.3911 0.2987 0.8 1 Si9 Si 0.4638 0.762 0.9296 0.8 1 Si10 Si 0.4203 0.7469 0.4335 0.8 1 # End of data for CIT-7_calcined