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#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/19/1521965.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1521965
loop_
_publ_author_name
'Sooryanarayana, K.'
'Guru Row, T.N.'
'Robinson, W.T.'
_publ_section_title
;
 Phase transitions in triammonium hydrogen disulphate: crystal structure
 of an intermediate stable phase at -90 C
;
_journal_name_full               'Phase Transition'
_journal_page_first              429
_journal_page_last               438
_journal_volume                  69
_journal_year                    1999
_chemical_formula_sum            'H13 N3 O8 S2'
_chemical_name_systematic        '(N H4)3 H (S O4)2'
_space_group_IT_number           13
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 101.66
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.727
_cell_length_b                   5.883
_cell_length_c                   10.178
_cell_volume                     922.256
_citation_journal_id_ASTM        PHTRDP
_cod_data_source_file            Sooryanarayana_PHTRDP_1999_574.cif
_cod_data_source_block           H13N3O8S2
_cod_original_cell_volume        922.2558
_cod_original_sg_symbol_Hall     '-P 2yc (x-z,y,z)'
_cod_database_code               1521965
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,y,-z+1/2
-x,-y,-z
x-1/2,-y,z-1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
H12 H+1 0.7198 0.0797 0.1912 1 0.0
H2 H+1 -0.0024 0.5589 0.8415 1 0.0
O1 O-2 0.73365 0.5601 0.0627 1 0.0
O3 O-2 0.61918 0.3301 0.119 1 0.0
S1 S+6 0.63383 0.52954 0.03947 1 0.0
N1 N-3 0.04874 0.5312 0.8516 1 0.0
H9 H+1 0.57 0.958 0.7857 1 0.0
H5 H+1 0.064 0.5689 0.7862 1 0.0
H13 H+1 0.7856 -0.0433 0.2265 1 0.0
N3 N-3 0.25 0.5225 0.25 1 0.0
H8 H+1 0.5679 0.155 0.8616 1 0.0
H1 H+1 0.7475 0.6872 0.0204 1 0.0
O7 O-2 0.10599 0.2062 0.12 1 0.0
H3 H+1 0.0737 0.6012 -0.0859 1 0.0
N4 N-3 0.75 0.0208 0.25 1 0.0
H7 H+1 0.4992 0.0259 0.8185 1 0.0
O2 O-2 0.5977 0.7395 0.0849 1 0.0
O6 O-2 0.09958 0.0623 0.8937 1 0.0
H4 H+1 0.0552 0.3861 0.8672 1 0.0
O8 O-2 0.12503 0.8021 0.0836 1 0.0
N2 N-3 0.55072 0.0225 0.8434 1 0.0
H6 H+1 0.5616 0.944 -0.0907 1 0.0
S2 S+6 0.13929 0.03447 0.03747 1 0.0
O5 O-2 0.23669 0.0709 0.0527 1 0.0
O4 O-2 0.60206 0.4922 0.8944 1 0.0
H10 H+1 0.287 0.4516 0.2307 1 0.0
H11 H+1 0.2735 0.5982 0.3106 1 0.0
