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#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/41/8104178.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_8104178
loop_
_publ_author_name
'Fischer, T.'
'Eisenmann, B.'
'Kniep, R.'
_publ_section_title
;
 Crystal structure of oxonium bis(sulfato)aluminate, H3 O (Al (S O4)2)
;
_journal_name_full
'Zeitschrift fuer Kristallographie (149,1979-)'
_journal_page_first              465
_journal_page_last               465
_journal_volume                  211
_journal_year                    1996
_chemical_formula_sum            'Al H3 O9 S2'
_chemical_name_systematic        '(H3 O) (Al (S O4)2)'
_space_group_IT_number           148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   4.711
_cell_length_b                   4.711
_cell_length_c                   23.254
_cell_volume                     446.945
_citation_journal_id_ASTM        ZEKRDZ
_cod_data_source_file            Fischer_ZEKRDZ_1996_1887.cif
_cod_data_source_block           H3Al1O9S2
_cod_original_cell_volume        446.9454
_cod_original_formula_sum        'H3 Al1 O9 S2'
_cod_database_code               8104178
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
-x+y,-x,z
-x,-y,-z
y,-x+y,-z
x-y,x,-z
x+2/3,y+1/3,z+1/3
-y+2/3,x-y+1/3,z+1/3
-x+y+2/3,-x+1/3,z+1/3
-x+2/3,-y+1/3,-z+1/3
y+2/3,-x+y+1/3,-z+1/3
x-y+2/3,x+1/3,-z+1/3
x+1/3,y+2/3,z+2/3
-y+1/3,x-y+2/3,z+2/3
-x+y+1/3,-x+2/3,z+2/3
-x+1/3,-y+2/3,-z+2/3
y+1/3,-x+y+2/3,-z+2/3
x-y+1/3,x+2/3,-z+2/3
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 0 0.7981 1 0.0
O3 O-2 0 0 0.5 1 0.0
S1 S+6 0 0 0.73543 1 0.0
Al1 Al+3 0 0 0 1 0.0
O2 O-2 0.0517 0.3168 0.71458 1 0.0
