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#$Date: 2016-02-13 20:28:24 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/41/8104179.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_8104179
loop_
_publ_author_name
'Fischer, T.'
'Eisenmann, B.'
'Kniep, R.'
_publ_section_title
;
 Crystal structure of aquaoxonium diaquabis(sulfato)aluminate, H5 O2 (Al
 (H2 O)2 (S O4)2)
;
_journal_name_full
'Zeitschrift fuer Kristallographie (149,1979-)'
_journal_page_first              466
_journal_page_last               466
_journal_volume                  211
_journal_year                    1996
_chemical_formula_sum            'Al H9 O12 S2'
_chemical_name_systematic        '(H5 O2) (Al (H2 O)2 (S O4)2)'
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.458
_cell_length_b                   18.25
_cell_length_c                   5.358
_cell_volume                     924.836
_citation_journal_id_ASTM        ZEKRDZ
_cod_data_source_file            Fischer_ZEKRDZ_1996_1888.cif
_cod_data_source_block           H9Al1O12S2
_cod_original_cell_volume        924.8363
_cod_original_formula_sum        'H9 Al1 O12 S2'
_cod_database_code               8104179
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,-y,z+1/2
x+1/2,-y+1/2,-z+1/2
-x,y+1/2,-z
-x,-y,-z
x-1/2,y,-z-1/2
-x-1/2,y-1/2,z-1/2
x,-y-1/2,z
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
O1 O-2 0.7222 0.6335 -0.0096 1 0.0
O5 O-2 0.4908 0.585 0.7124 1 0.0
O3 O-2 0.7892 0.6258 0.4274 1 0.0
O2 O-2 0.5923 0.556 0.2576 1 0.0
O7 O-2 0.8861 0.75 -0.0731 1 0.0
S1 S+6 0.7358 0.58599 0.2112 1 0.0
Al1 Al+3 0.5 0.5 0.5 1 0.0
O4 O-2 0.8277 0.5227 0.1536 1 0.0
O6 O-2 0.6385 0.75 0.5405 1 0.0
