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#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/14/4331412.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_4331412
loop_
_publ_author_name
'Trotter, J.'
'Zhang, D.'
'Rettig, S.J.'
'Aubke, F.'
_publ_section_title
;
 Superacid anions: Crystal and molecular structures of (H3 O) (Sb2 F11),
 Cs (S O3 F), Cs (H (S O3 F)2), Cs (Au (S O3 F)4), Cs2 (Pt (S O3 F)6), and
 Cs (Sb (S O3 F)6)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6113
_journal_page_last               6130
_journal_paper_doi               10.1021/ic960525l
_journal_volume                  35
_journal_year                    1996
_chemical_formula_sum            'Au Cs F4 O12 S4'
_chemical_name_systematic        'Cs (Au (S O3 F)4)'
_space_group_IT_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                 102.12
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.725
_cell_length_b                   5.822
_cell_length_c                   14.624
_cell_volume                     1475.485
_citation_journal_id_ASTM        INOCAJ
_cod_data_source_file            gold_154.cif
_cod_data_source_block           Au1Cs1F4O12S4
_cod_original_formula_sum        'Au1 Cs1 F4 O12 S4'
_cod_database_code               4331412
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,-z+1/2
-x,-y,-z
x,-y,z-1/2
x+1/2,y+1/2,z
-x+1/2,y+1/2,-z+1/2
-x+1/2,-y+1/2,-z
x+1/2,-y+1/2,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
O1 O-2 0.2828 -0.06 0.5453 1 0.0
Cs1 Cs+1 0.5 0.3605 0.75 1 0.0
O3 O-2 0.3474 0.657 0.6469 1 0.0
Au1 Au+3 0.25 0.25 0.5 1 0.0
F2 F-1 0.4083 -0.062 0.4374 0.73 0.0
F3 F-1 0.406 0.543 0.439 0.27 0.0
S3 S+6 0.412 0.261 0.435 0.27 0.0
O5 O-2 0.4316 0.247 0.5343 1 0.0
S1 S+6 0.3147 0.8766 0.646 1 0.0
O6 O-2 0.4409 0.256 0.3725 1 0.0
F1 F-1 0.2412 0.839 0.6823 1 0.0
O2 O-2 0.3517 0.0604 0.6978 1 0.0
O4 O-2 0.3183 0.225 0.4096 1 0.0
S2 S+6 0.4006 0.205 0.4432 0.73 0.0
