#********************************************************************************* # # Crystallographic Information File for AlPO - H2 # # Reference : # Higgins, J.B. # private communication, , , (0) # # # 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_-_H2 _chemical_name_systematic 'AlPO - H2' _cell_length_a 9.486 _cell_length_b 9.914 _cell_length_c 8.126 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 121.49 _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 0.215 0.139 1.263 1 AL2 Al 0.347 0.303 0.664 1.263 1 AL3 Al 0.348 0.037 0.134 1.263 1 P1 P 0.007 0.094 0.526 1.263 1 P2 P 0.366 0.349 0.064 1.263 1 P3 P 0.373 0.038 0.537 1.263 1 O1 O 0.014 0.067 0.013 2.052 1 O2 O 0 0.116 0.337 2.052 1 O3 O 0.229 0.347 0.165 2.052 1 O4 O 0.419 0.234 0.112 2.052 1 O5 O 0.352 0.333 0.876 2.052 1 O6 O 0.512 0.523 0.067 2.052 1 O7 O 0.16 0.254 0.576 2.052 1 O8 O -0.229 0.112 0.111 2.052 1 O9 O 0.406 0.166 0.661 2.052 1 O10 O 0.362 0.035 0.348 2.052 1 O11 O 0.525 0.038 0.605 2.052 1 O12 O -0.138 0.097 0.608 2.052 1 H2O1 O2-(H2O) 0.016 0.277 -0.097 1.815 1 H2O2 O2-(H2O) -0.045 0.384 0.196 1.815 1 H2O3 O2-(H2O) 0.262 0.615 0.365 2.607 1 H2O4 O2-(H2O) 0.752 0.408 0.265 2.607 1 # End of data for AlPO_-_H2