#------------------------------------------------------------------------------
#$Date: 2009-11-23 07:50:56 +0200 (Mon, 23 Nov 2009) $
#$Revision: 903 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9012270.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_9012270
loop_
_publ_author_name
'Friese, K.'
'Aroyo, M. I.'
'Schwalowsky, I.'
'Adiwidjaja, G.'
'Bismayer, U.'
_publ_section_title
;
 The disordered high-temperature structure of (NH4)3H(SO4)2 and its relationship
 to the room-temperature phase
 Locality: synthetic
 Sample: T = 293 K
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              136
_journal_page_last               147
_journal_volume                  165
_journal_year                    2002
_chemical_formula_sum            'H13 N3 O8 S2'
_chemical_name_mineral           Letovicite
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 102.806
_cell_angle_gamma                90
_cell_length_a                   15.418
_cell_length_b                   5.905
_cell_length_c                   10.223
_cell_volume                     907.585
_diffrn_ambient_temperature      293
_[local]_cod_data_source_file    12139.cif
_[local]_cod_data_source_block   global
_[local]_cod_chemical_formula_sum_orig 'N3 H13 S2 O8'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,1/2+z
1/2+x,1/2-y,1/2+z
-x,y,1/2-z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2-x,1/2-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
N1 0.50000 0.23080 0.25000 0.04150
N2 0.19879 0.27500 0.15293 0.04530
H1 0.00000 0.00000 0.00000 0.11700
H2 0.47200 0.16000 0.18900 0.11700
H3 0.46500 0.29100 0.27200 0.11700
H4 0.25300 0.29300 0.16000 0.11700
H5 0.17600 0.36500 0.09700 0.11700
H6 0.18800 0.15400 0.11600 0.11700
H7 0.18500 0.28700 0.20600 0.11700
S 0.11419 0.21844 0.46134 0.03240
O1 0.01482 0.18510 0.44230 0.04950
O2 0.15028 0.22280 0.60524 0.05070
O3 0.12875 0.43250 0.39863 0.05300
O4 0.14900 0.02750 0.39841 0.05260