#------------------------------------------------------------------------------
#$Date: 2016-02-16 14:49:47 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176465 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/98/9009882.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_9009882
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: paraelectric, T = 298 K Locality: synthetic
;
_journal_name_full               'Journal of Chemical Physics'
_journal_page_first              4498
_journal_page_last               4509
_journal_paper_doi               10.1063/1.1726666
_journal_volume                  44
_journal_year                    1966
_chemical_formula_sum            'H8 N2 O4 S'
_chemical_name_mineral           Mascagnite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2c 2n'
_symmetry_space_group_name_H-M   'P n a m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   7.782
_cell_length_b                   10.636
_cell_length_c                   5.993
_cell_volume                     496.037
_diffrn_ambient_temperature      298
_exptl_crystal_density_diffrn    1.769
_cod_original_formula_sum        'N2 H8 S O4'
_cod_database_code               9009882
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,y,1/2-z
-x,-y,1/2+z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2-z
1/2+x,1/2-y,z
1/2-x,1/2+y,-z
-x,-y,-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 0.02610 0.03090 0.02840 0.00250 0.00000 0.00000
N2 0.03220 0.02870 0.03350 -0.00130 0.00000 0.00000
H1 0.06630 0.11290 0.10430 0.04860 0.00000 0.00000
H2 0.09850 0.09450 0.09500 -0.04530 0.00000 0.00000
H3 0.07580 0.15590 0.10960 -0.00500 -0.01110 0.08240
H4 0.05560 0.08650 0.09050 0.01930 0.00000 0.00000
H5 0.14580 0.04700 0.14210 -0.02810 0.00000 0.00000
H6 0.11080 0.07850 0.10650 -0.00590 -0.05260 0.00390
S 0.02430 0.02920 0.02310 0.00250 0.00000 0.00000
O1 0.02210 0.08020 0.06320 -0.01300 0.00000 0.00000
O2 0.05190 0.02290 0.05190 0.00080 0.00000 0.00000
O3 0.05220 0.04760 0.03060 0.00920 0.00900 -0.01290
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 0.68950 0.40250 0.25000
N2 0.96770 0.70500 0.25000
H1 0.81000 0.37200 0.25000
H2 0.60000 0.34300 0.25000
H3 0.67600 0.45700 0.12200
H4 0.06900 0.64900 0.25000
H5 0.99100 0.79200 0.25000
H6 0.89300 0.68200 0.12400
S 0.24400 0.41920 0.25000
O1 0.06120 0.38870 0.25000
O2 0.27010 0.55590 0.25000
O3 0.32390 0.36650 0.04880