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#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/54/17/1541763.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1541763
loop_
_publ_author_name
'Herpin, P.'
'Sudarsanan, K.'
_publ_section_title
;
 Structure cristalline de nitrate d'aluminium hydrate
;
_journal_name_full
;
Bulletin de la Societe Francaise de Mineralogie et de Cristallographie 
(72,1949-100,1977)
;
_journal_page_first              595
_journal_page_last               601
_journal_volume                  88
_journal_year                    1965
_chemical_formula_sum            'Al H18 N3 O18'
_chemical_name_systematic        'Al (N O3)3 (H2 O)9'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 96.17
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.86
_cell_length_b                   9.59
_cell_length_c                   13.83
_cell_volume                     1432.015
_citation_journal_id_ASTM        BUFCAE
_cod_data_source_file            Herpin_BUFCAE_1965_1637.cif
_cod_data_source_block           H18Al1N3O18
_cod_original_sg_symbol_Hall     '-P 2ybc (z,y,-x)'
_cod_original_formula_sum        'H18 Al1 N3 O18'
_cod_database_code               1541763
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,y+1/2,-z
-x,-y,-z
x-1/2,-y-1/2,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
O9 O-2 0.4137 0.5557 0.3892 1 0.0
O1 O-2 0.3691 0.2566 0.008 1 0.0
O2 O-2 0.2015 0.3194 0.0675 1 0.0
O6 O-2 0.1118 0.4327 0.4036 1 0.0
O7 O-2 0.5573 0.6906 0.4675 1 0.0
O12 O-2 0.3733 0.8922 0.304 1 0.0
O10 O-2 0.3632 0.1024 0.1647 1 0.0
Al1 Al+3 0.2497 -0.0009 0.248 1 0.0
O11 O-2 0.1102 0.1214 0.2012 1 0.0
O14 O-2 0.2609 0.8767 0.1415 1 0.0
O18 O-2 0.2223 0.961 0.4714 1 0.0
O5 O-2 0.054 0.352 0.2653 1 0.0
O13 O-2 0.1331 0.8863 0.3064 1 0.0
O8 O-2 0.3775 0.7538 0.465 1 0.0
O15 O-2 0.2406 0.1451 0.3537 1 0.0
N2 N+5 0.0758 0.3492 0.3414 1 0.0
O4 O-2 0.0213 0.243 0.3878 1 0.0
O3 O-2 0.3599 0.4349 0.1041 1 0.0
O16 O-2 0.033 0.5069 0.0743 1 0.0
N1 N+5 0.3065 0.3254 0.0606 1 0.0
N3 N+5 0.4524 0.6657 0.4281 1 0.0
O17 O-2 0.4526 0.7334 0.1291 1 0.0
