#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1001784.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
_chemical_name_systematic          'Ammonium hydrogensulfate sulfate(VI)'
_chemical_name_mineral             'Letovicite'
_chemical_compound_source          'synthetic'
_chemical_formula_structural       '(N H4)3 H (S O4)2'
_chemical_formula_sum              'H13 N3 O8 S2'
_publ_section_title
;
Structure du disulfate acide de triammonium. Une redetermination.
Relations des chaines de liaisons hydrogene avec la morphologie et la
conductivite eletrique
;
loop_
_publ_author_name
  'Leclaire, A'
  'Ledesert, M'
  'Monier, J C'
  'Daoud, A'
  'Damak, M'
_journal_name_full                 'Acta Crystallographica B (39,1983-)'
_journal_coden_ASTM                ASBSDK
_journal_volume                    41
_journal_year                      1985
_journal_page_first                209
_journal_page_last                 213
_cell_length_a                     15.435(2)
_cell_length_b                     5.865(1)
_cell_length_c                     10.1696(8)
_cell_angle_alpha                  90
_cell_angle_beta                   101.829(8)
_cell_angle_gamma                  90
_cell_volume                       901.1
_cell_formula_units_Z              4
_exptl_crystal_density_meas        1.83
_symmetry_space_group_name_H-M     'C 1 2/c 1'
_symmetry_Int_Tables_number        15
_symmetry_cell_setting             monoclinic
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_type_symbol
_atom_type_oxidation_number
  S6+    6.000
  N3-   -3.000
  O2-   -2.000
  H1+    1.000
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
_refine_ls_R_factor_all            0.029
_cod_database_code 1001784