#********************************************************************************* # # Crystallographic Information File for AlPO-41, calcined # # Reference : # Kirchner, R.M. and Bennett, J.M. # Zeolites, 14, 523-528, (1994) # # # 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-41_calcined _chemical_name_systematic 'AlPO-41, calcined' _cell_length_a 9.7179 _cell_length_b 13.7915 _cell_length_c 8.3591 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 110.6 _cell_formula_units_Z 1 _space_group.name_H-M_ref 'P 1 1 21' _symmetry_space_group_name_H-M 'P 1 1 21' _symmetry_space_group_name_Hall 'P 2c' _space_group.IT_number 4 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 0.562 0.122 0.638 1.97 1 Al2 Al 0.852 0.278 0.124 1.97 1 Al3 Al 0.725 0.443 0.627 1.97 1 Al4 Al 0.826 0.666 0.142 1.97 1 Al5 Al 0.58 0.743 0.672 1.97 1 P1 P 0.548 0.096 0.022 1.97 1 P2 P 0.859 0.284 0.499 1.97 1 P3 P 0.713 0.44 0.008 1.97 1 P4 P 0.828 0.671 0.518 1.97 1 P5 P 0.561 0.716 0.016 1.97 1 O1 O 0.449 0.138 0.146 3 1 O2 O 0.543 0.127 0.839 3 1 O3 O 0.708 0.156 0.042 3 1 O4 O 0.518 0.976 0.048 3 1 O5 O 0.835 0.385 0.548 3 1 O6 O -0.006 0.294 0.559 3 1 O7 O 0.743 0.158 0.549 3 1 O8 O 0.855 0.258 0.313 3 1 O9 O 0.825 0.393 0.057 3 1 O10 O 0.752 0.551 0.11 3 1 O11 O 0.545 0.342 0.019 3 1 O12 O 0.751 0.448 0.827 3 1 O13 O 0.754 0.745 0.62 3 1 O14 O 0.775 0.554 0.572 3 1 O15 O 0.801 0.683 0.327 3 1 O16 O -0.022 0.73 0.555 3 1 O17 O 0.744 0.742 0.061 3 1 O18 O 0.534 0.679 0.834 3 1 O19 O 0.546 0.806 0.089 3 1 O20 O 0.464 0.605 0.089 3 1 # End of data for AlPO-41_calcined