#------------------------------------------------------------------------------
#$Date: 2024-05-02 13:48:35 +0300 (Thu, 02 May 2024) $
#$Revision: 291455 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/79/9007908.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9007908
loop_
_publ_author_name
'Weil, M.'
_publ_section_title
;
 Schuetteite, Hg3(SO4)O2, a re-investigation
 Locality: synthetic
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              i98
_journal_page_last               i100
_journal_paper_doi               10.1107/S1600536801017561
_journal_volume                  57
_journal_year                    2001
_chemical_formula_sum            'Hg5 O9 S2'
_chemical_name_mineral           Schuetteite
_space_group_IT_number           152
_symmetry_space_group_name_Hall  'P 31 2"'
_symmetry_space_group_name_H-M   'P 31 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   7.0429
_cell_length_b                   7.0429
_cell_length_c                   10.0166
_cell_formula_units_Z            2
_cell_volume                     430.283
_exptl_crystal_density_diffrn    9.348
_cod_original_formula_sum        'Hg5 S2 O9'
_cod_database_code               9007908
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,x,-z
-y,x-y,1/3+z
-x,-x+y,1/3-z
-x+y,-x,2/3+z
x-y,-y,2/3-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Hg1 0.01160 0.01295 0.02007 0.00489 -0.00111 -0.00063
Hg2 0.01365 0.01000 0.02020 0.00502 0.00068 0.00140
S 0.01830 0.01790 0.01780 0.00890 -0.00050 -0.00110
O1 0.00900 0.00700 0.02800 -0.00100 -0.00100 -0.00100
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Hg1 0.18904 0.50427 0.31516 1.00000 0.01543
Hg2 0.70266 0.00000 0.33330 1.00000 0.01503
S 0.22310 0.00000 0.33330 1.00000 0.01800
O1 0.15530 0.48400 0.04900 1.00000 0.01690
O2A 0.25600 0.20200 0.25780 0.50000 0.02700
O2B 0.13300 0.12300 0.27060 0.50000 0.02700
O3A 0.39900 0.07600 0.43620 0.50000 0.02500
O3B 0.39100 0.13500 0.43100 0.50000 0.02500
_cod_duplicate_entry 2200745
