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#$Date: 2013-03-29 12:50:04 +0200 (Fri, 29 Mar 2013) $
#$Revision: 77877 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/77/9007702.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9007702
loop_
_publ_author_name
'Aubert, E.'
'Porcher, F.'
'Souhassou, M.'
'Lecomte, C.'
_publ_section_title
;
 Characterization of the intra-framework and guest/host interactions in
 the AlPO4-15 molecular sieve by charge-density analysis
 Note: zeolite
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              687
_journal_page_last               700
_journal_volume                  59
_journal_year                    2003
_chemical_formula_sum            'Al2 H9 N O11 P2'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 103.58
_cell_angle_gamma                90
_cell_length_a                   9.556
_cell_length_b                   9.563
_cell_length_c                   9.615
_cell_volume                     854.093
_exptl_crystal_density_diffrn    2.450
_[local]_cod_chemical_formula_sum_orig 'P2 Al2 O11 N H9'
_cod_database_code               9007702
_amcsd_database_code             AMCSD#0009713
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2+z
1/2-x,1/2+y,1/2-z
-x,-y,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
P1 0.00269 0.00301 0.00288 -0.00020 0.00065 0.00016
P2 0.00267 0.00285 0.00263 -0.00014 0.00011 0.00001
Al1 0.00293 0.00345 0.00288 -0.00011 0.00044 -0.00014
Al2 0.00298 0.00359 0.00296 -0.00019 0.00015 -0.00008
O1 0.00301 0.00517 0.00459 -0.00106 0.00085 -0.00055
O2 0.00466 0.00528 0.00497 -0.00086 0.00184 0.00185
O3 0.00417 0.00584 0.00276 -0.00048 0.00078 0.00070
O4 0.00487 0.00320 0.00516 0.00068 0.00190 0.00029
O5 0.00297 0.00675 0.00437 -0.00015 -0.00006 0.00136
O6 0.00481 0.00359 0.00418 -0.00141 -0.00003 0.00027
O7 0.00580 0.00403 0.00469 -0.00013 0.00129 -0.00189
O8 0.00518 0.00585 0.00250 0.00006 -0.00058 -0.00055
O9 0.00413 0.00453 0.00448 -0.00044 0.00098 0.00059
O10 0.00491 0.00631 0.00889 -0.00198 0.00084 0.00096
O11 0.01051 0.00863 0.00823 0.00091 0.00336 -0.00036
N 0.00693 0.00947 0.00683 0.00152 0.00134 0.00044
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
P1 0.30112 0.53295 0.15134 0.00286
P2 0.79455 0.80891 0.13625 0.00280
Al1 0.61377 0.53762 0.12775 0.00313
Al2 0.39303 0.22976 0.18478 0.00327
O1 0.45676 0.58656 0.20305 0.00426
O2 0.19288 0.62927 0.19356 0.00485
O3 0.26278 0.52050 -0.01400 0.00426
O4 0.28927 0.38662 0.21529 0.00429
O5 0.95422 0.76935 0.16548 0.00485
O6 0.77919 0.95029 0.20925 0.00437
O7 0.70821 0.69936 0.19652 0.00483
O8 0.73961 0.82479 -0.02469 0.00476
O9 0.49666 0.36443 0.05453 0.00439
O10 0.50018 0.06728 0.14699 0.00683
O11 0.31887 0.85681 0.03809 0.00893
N 0.98742 0.30853 0.10266 0.00779
H1 0.56080 0.29840 0.02060 0.00840
H2 0.44490 -0.00980 0.09920 0.01300
H3 0.59610 0.03630 0.18890 0.01300
H4 0.26680 0.85870 0.11180 0.01500
H5 0.26500 0.90900 -0.04090 0.01450
H6 0.99880 0.27800 0.00660 0.01300
H7 0.89750 0.36520 0.08980 0.01440
H8 0.99100 0.22610 0.16710 0.01300
H9 0.07560 0.36340 0.14660 0.01300