#********************************************************************************* # # Crystallographic Information File for AlPO-16, as-made # # Reference : # Bennett, J.M. and Kirchner, R.M. # Zeolites, 11, 502-506, (1991) # # # 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_AlPO-16_as-made_ _chemical_name_systematic 'AlPO-16, as-made ' _cell_length_a 13.3832 _cell_length_b 13.3832 _cell_length_c 13.3832 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 1 _space_group.name_H-M_ref 'F 2 3' _symmetry_space_group_name_H-M 'F 2 3' _symmetry_space_group_name_Hall 'F 2 2 3' _space_group.IT_number 196 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 AL1 Al 0.1186 0.1186 0.1186 6.4 1 P1 P -0.1116 0.1116 0.1116 5.2 1 P2 P 0.25 0.25 0.25 4.4 1 AL2 Al -0.25 0.25 0.25 2.5 1 O1 O -0.0078 0.1285 0.1495 3 1 O2 O 0.1915 0.1915 0.1915 5 1 O3 O -0.1704 0.1704 0.1704 8 1 N1 N 0.056 0.4329 0.0424 6 0.0833 C1 C 0.0056 0.3916 -0.0462 6 0.0833 C2 C -0.0601 0.468 -0.0973 6 0.0833 C3 C 0.1159 0.5193 0.0103 6 0.0833 C4 C 0.0529 0.5988 -0.0393 6 0.0833 C5 C -0.0214 0.4689 0.1118 6 0.0833 C6 C -0.0878 0.5472 0.0646 6 0.0833 C7 C -0.0552 0.5662 -0.0418 6 0.0833 H11 H 0.0566 0.3668 -0.0939 7 0.0833 H12 H -0.0351 0.3331 -0.0261 7 0.0833 H21 H -0.0382 0.4774 -0.1673 7 0.0833 H22 H -0.13 0.4437 -0.0995 7 0.0833 H31 H 0.1506 0.5481 0.0691 7 0.0833 H32 H 0.1686 0.4965 -0.0364 7 0.0833 H41 H 0.0592 0.6627 -0.0025 7 0.0833 H42 H 0.0772 0.611 -0.1081 7 0.0833 H51 H -0.0626 0.4116 0.1344 7 0.0833 H52 H 0.0122 0.497 0.1722 7 0.0833 H61 H -0.1583 0.5246 0.0658 7 0.0833 H62 H -0.0845 0.6099 0.1036 7 0.0833 H7 H -0.0978 0.6173 -0.0741 7 0.0833 # End of data for AlPO-16_as-made_