#------------------------------------------------------------------------------
#$Date: 2012-02-28 17:44:07 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35913 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/98/9009883.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_9009883
loop_
_publ_author_name
'Schlemper, E. O.'
'Hamilton, W. C.'
_publ_section_title
;
 Neutron-diffraction study of the structures of ferroelectric and paraelectric
 ammonium sulfate
 Note: ferroelectric, T = 180 K
 Locality: synthetic
;
_journal_name_full               'Journal of Chemical Physics'
_journal_page_first              4498
_journal_page_last               4509
_journal_volume                  44
_journal_year                    1966
_chemical_formula_sum            'H8 N2 O4 S'
_chemical_name_mineral           Mascagnite
_space_group_IT_number           33
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   7.837
_cell_length_b                   10.61
_cell_length_c                   5.967
_cell_volume                     496.159
_diffrn_ambient_temperature      180
_exptl_crystal_density_diffrn    1.769
_[local]_cod_chemical_formula_sum_orig 'N2 H8 S O4'
_cod_database_code               9009883
_amcsd_database_code             AMCSD#0013224
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,z
1/2-x,1/2+y,1/2+z
-x,-y,1/2+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
N1 0.02930 0.00800 0.02240 -0.00460 -0.00360 0.00670
N2 0.02460 0.00570 0.02560 0.00040 -0.00880 0.00480
H1 0.10300 0.03650 0.07320 0.03750 0.04790 0.00450
H2 0.04290 0.04620 0.05860 -0.01100 -0.00730 0.00710
H3 0.04980 0.01540 0.03100 0.00930 0.01900 0.02980
H4 0.03420 0.05360 0.04830 0.00420 0.01020 -0.01570
H5 0.04610 0.07080 0.02560 0.02530 0.00920 0.02410
H6 0.09210 0.00860 0.07610 0.00670 -0.03010 -0.02250
H7 0.06540 0.03600 0.05610 -0.01390 -0.03080 0.01700
H8 0.02610 0.06390 0.04580 -0.00460 -0.00400 0.01090
S 0.02210 0.00910 0.03070 0.00040 -0.00210 -0.00190
O1 0.01650 0.02800 0.02650 -0.00460 -0.00540 -0.00060
O2 0.02650 0.00800 0.02450 -0.00590 0.00330 -0.00290
O3 0.02860 0.01370 0.02310 0.00210 0.00900 0.00130
O4 0.02770 0.01310 0.01770 0.00040 -0.00210 0.00190
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 0.68080 0.39580 0.24500
N2 0.97960 0.69990 0.25600
H1 0.77100 0.33600 0.20200
H2 0.56400 0.36000 0.20600
H3 0.69100 0.48000 0.15700
H4 0.68200 0.41200 0.40800
H5 0.09200 0.65800 0.22200
H6 0.99000 0.79300 0.26500
H7 0.89600 0.67000 0.14200
H8 0.94500 0.67200 0.41200
S 0.24300 0.42100 0.25000
O1 0.06100 0.40200 0.21200
O2 0.28400 0.55700 0.22200
O3 0.33900 0.34600 0.08300
O4 0.29400 0.38200 0.47700