#------------------------------------------------------------------------------
#$Date: 2013-05-09 16:53:25 +0300 (Thu, 09 May 2013) $
#$Revision: 86000 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/57/9015719.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_9015719
loop_
_publ_author_name
'Averbuch-Pouchot M'
'Durif, A.'
_publ_section_title
;
 (NH4)6P6O18.NH4X.H2O (X=Cl,Br,I). The first examples of
 cyclohexaphosphate-halides
 _cod_database_code 1007202
;
_journal_name_full
'European Journal of Solid State and Inorganic Chemistry'
_journal_page_first              447
_journal_page_last               459
_journal_volume                  30
_journal_year                    1993
_chemical_formula_sum            'H28 I N7 O19 P6'
_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                 91.86
_cell_angle_gamma                90
_cell_length_a                   14.96
_cell_length_b                   24.819
_cell_length_c                   6.710
_cell_volume                     2490.058
_database_code_amcsd             0012574
_exptl_crystal_density_diffrn    1.982
_[local]_cod_chemical_formula_sum_orig 'N7 P6 I O19 H28'
_cod_database_code               9015719
_amcsd_formula_title             'H30 I N7 O19 P6'
loop_
_space_group_symop_operation_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_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 0.54290 0.62860 0.31430
N2 0.08960 0.77130 0.31150
N3 0.88900 0.53030 0.68210
N4 0.96370 0.62210 0.16540
N5 0.91240 0.02010 0.67430
N6 0.38630 0.78100 0.15740
N7 0.24950 0.12340 0.26370
P1 0.08796 0.11707 0.68700
P2 0.14907 0.22009 0.84820
P3 0.32701 0.22983 0.67530
P4 0.41210 0.13365 0.83900
P5 0.35413 0.03003 0.67910
P6 0.17518 0.02025 0.84480
I1 0.75773 0.12469 0.56154
O1 0.15030 0.08303 0.83950
O2 0.14190 0.17224 0.68530
O3 0.50030 0.62440 0.72260
O4 0.09070 0.09415 0.48230
O5 0.25300 0.23374 0.84130
O6 0.86830 0.80070 0.94980
O7 0.40500 0.76551 0.73320
O8 0.78730 0.26060 0.97330
O9 0.09540 0.76200 0.74780
O10 0.14870 0.66683 0.81900
O11 0.50170 0.12530 0.75490
O12 0.90640 0.34296 0.54180
O13 0.64090 0.92188 0.15870
O14 0.12670 0.55070 0.02180
O15 0.90740 0.51500 0.26380
O16 0.74970 0.48330 0.18060
O17 0.21390 0.01070 0.04750
O18 0.59780 0.51220 0.26730
O19 0.72400 0.12420 0.03600
H1 0.00300 0.12000 0.27200
H2 0.47500 0.37200 0.55600
H3 0.43400 0.33700 0.69200
H4 0.92600 0.10300 0.18100
H5 0.86800 0.23200 0.73300
H6 0.42100 0.30400 0.19600
H7 0.40000 0.26800 0.05300
H8 0.96200 0.24600 0.71600
H9 0.08100 0.44100 0.30700
H10 0.10300 0.49600 0.24100
H11 0.15900 0.45900 0.31500
H12 0.09700 0.48200 0.42900
H13 -0.00500 0.37000 0.74000
H14 0.05500 0.40800 0.81000
H15 0.58200 0.14400 0.32100
H16 0.01700 0.38000 0.94900
H17 0.86700 0.01100 0.75600
H18 0.03400 -0.00200 0.28100
H19 0.92000 0.05700 0.68900
H20 0.59900 0.50900 0.94800
H21 0.07900 0.30800 0.31300
H22 0.60400 0.23800 0.78000
H23 0.10200 0.27700 0.46400
H24 0.66200 0.20700 0.83000
H25 0.70400 0.35600 0.72000
H26 0.29000 0.13200 0.19700
H27 0.75800 0.35400 0.80200
H28 0.74000 0.41800 0.69400