#------------------------------------------------------------------------------
#$Date: 2015-01-27 20:58:39 +0100 (Tue 27 de Jan de 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/17/1001784.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_1001784
loop_
_publ_author_name
'Leclaire, A'
'Ledesert, M'
'Monier, J C'
'Daoud, A'
'Damak, M'
_publ_section_title
;
Structure du disulfate acide de triammonium. Une redetermination.
Relations des chaines de liaisons hydrogene avec la morphologie et la
conductivite eletrique
;
_journal_coden_ASTM              ASBSDK
_journal_name_full               'Acta Crystallographica B (39,1983-)'
_journal_page_first              209
_journal_page_last               213
_journal_volume                  41
_journal_year                    1985
_chemical_compound_source        synthetic
_chemical_formula_structural     '(N H4)3 H (S O4)2'
_chemical_formula_sum            'H13 N3 O8 S2'
_chemical_name_mineral           Letovicite
_chemical_name_systematic        'Ammonium hydrogensulfate sulfate(VI)'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_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                 101.829(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.435(2)
_cell_length_b                   5.865(1)
_cell_length_c                   10.1696(8)
_cell_volume                     901.1
_exptl_crystal_density_meas      1.83
_refine_ls_R_factor_all          0.029
_cod_database_code               1001784
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,1/2-z
-x,-y,-z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,-z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
S1 S6+ 8 f 0.11418(2) 0.21828(6) 0.46135(3) 1. 0 d
N1 N3- 4 e 0.5 0.23039(38) 0.25 1. 0 d
N2 N3- 8 f 0.19893(10) 0.27573(27) 0.15266(13) 1. 0 d
O1 O2- 8 f 0.01415(7) 0.18463(26) 0.44256(14) 1. 0 d
O2 O2- 8 f 0.15024(8) 0.22318(31) 0.60589(10) 1. 0 d
O3 O2- 8 f 0.12909(10) 0.43451(24) 0.39838(16) 1. 0 d
O4 O2- 8 f 0.14906(9) 0.02625(25) 0.39784(17) 1. 0 d
H1 H1+ 8 f -0.001(5) 0.047(12) 0.479(7) 0.5 0 d
H2 H1+ 8 f 0.476(4) 0.150(11) 0.191(6) 1. 0 d
H3 H1+ 8 f 0.461(6) 0.304(17) 0.276(10) 1. 0 d
H4 H1+ 8 f 0.186(3) 0.284(10) 0.228(5) 1. 0 d
H5 H1+ 8 f 0.193(3) 0.153(10) 0.113(5) 1. 0 d
H6 H1+ 8 f 0.257(3) 0.31(1) 0.164(5) 1. 0 d
H7 H1+ 8 f 0.175(3) 0.389(10) 0.112(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
S6+ 6.000
N3- -3.000
O2- -2.000
H1+ 1.000
