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#$Date: 2016-02-16 14:49:47 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176465 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/40/9014054.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_9014054
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 1007201
;
_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            'Cl H26 N7 O19 P6'
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                101.48
_cell_angle_beta                 90.84
_cell_angle_gamma                107.31
_cell_length_a                   6.738
_cell_length_b                   10.101
_cell_length_c                   19.33
_cell_volume                     1227.054
_database_code_amcsd             0012573
_exptl_crystal_density_diffrn    1.758
_cod_original_cell_volume        1227.053
_cod_original_formula_sum        'N7 P6 O19 Cl H26'
_cod_database_code               9014054
_amcsd_formula_title             'Cl H30 N7 O19 P6'
loop_
_space_group_symop_operation_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 0.06440 0.29460 0.36050
N2 0.43540 0.71350 0.14130
N3 0.00210 0.85370 0.27220
N4 0.51780 0.20460 0.22580
N5 0.71650 0.54950 0.40990
N6 0.81590 0.45330 0.07970
N7 0.50000 0.00000 0.00000
N8 0.00000 0.00000 0.50000
P1 0.27970 0.70853 0.45687
P2 0.51262 0.85868 0.59077
P3 0.50890 0.85813 0.35311
P4 0.03196 0.90136 0.85140
P5 0.76120 0.71340 0.93432
P6 0.99034 0.82591 0.07175
O1 0.51640 0.19470 0.49296
O2 0.31010 0.78580 0.39160
O3 0.30230 0.56610 0.43630
O4 0.08880 0.72690 0.48920
O5 0.58720 0.01460 0.40080
O6 0.62120 0.25080 0.37474
O7 0.26000 0.08900 0.38970
O8 0.43080 0.86280 0.28200
O9 0.67840 0.79590 0.36200
O10 0.07760 -0.00850 0.10280
O11 0.06290 0.13230 0.22180
O12 0.73910 0.04480 0.13540
O13 0.23750 0.42910 0.05790
O14 0.43060 0.26200 0.09130
O15 0.83370 0.82380 0.00830
O16 0.86660 0.75340 0.12400
O17 0.16870 0.77920 0.04430
O18 0.05150 0.23210 0.11290
O19 0.39030 0.48460 0.24860
Cl1 0.92130 0.50450 0.25512
H1 0.14800 0.39100 0.38000
H2 0.10700 0.24600 0.37900
H3 0.05600 0.25900 0.31100
H4 0.94800 0.28400 0.37900
H5 0.36700 0.74800 0.11000
H6 0.42100 0.74900 0.18300
H7 0.37200 0.61000 0.12800
H8 0.57500 0.74600 0.12900
H9 0.94700 0.81600 0.23300
H10 0.90000 0.82500 0.30600
H11 0.10100 0.82500 0.27400
H12 0.00300 0.95800 0.26900
H13 0.57100 0.21000 0.27200
H14 0.62900 0.29100 0.23200
H15 0.37400 0.17500 0.21900
H16 0.57100 0.14700 0.20100
H17 0.68600 0.45700 0.40200
H18 0.77800 0.54200 0.36100
H19 0.58800 0.57100 0.41700
H20 0.82700 0.60200 0.43600
H21 0.72500 0.39000 0.07400
H22 0.94100 0.42900 0.05500
H23 0.83600 0.56200 0.08900
H24 0.84100 0.46300 0.12500
H25 0.47100 0.56600 0.27100
H26 0.26700 0.49800 0.25200