#------------------------------------------------------------------------------
#$Date: 2024-04-25 17:59:02 +0300 (Thu, 25 Apr 2024) $
#$Revision: 291351 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/44/9004453.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_9004453
loop_
_publ_author_name
'Szymanski, J. T.'
'Groat, L. A.'
_publ_section_title
;
 The crystal structure of deanesmithite, Hg2Hg3CrO5S2
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              765
_journal_page_last               772
_journal_volume                  35
_journal_year                    1997
_chemical_formula_sum            'Cr Hg5 O5 S2'
_chemical_name_mineral           Deanesmithite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                100.356
_cell_angle_beta                 110.163
_cell_angle_gamma                82.981
_cell_length_a                   8.1287
_cell_length_b                   9.4916
_cell_length_c                   6.8940
_cell_formula_units_Z            2
_cell_volume                     490.125
_database_code_amcsd             0005526
_exptl_crystal_density_diffrn    8.125
_cod_original_formula_sum        'Hg5 Cr S2 O5'
_cod_database_code               9004453
loop_
_space_group_symop_operation_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Hg1 0.55957 0.08546 0.85556 ?
Hg2 0.27861 0.97327 0.61713 ?
Hg3 0.00000 0.00000 0.00000 ?
Hg4 0.50000 0.50000 0.00000 ?
Hg5 0.16981 0.65337 0.18197 ?
Hg6 0.11631 0.66011 0.66080 ?
Cr 0.37608 0.29969 0.40189 ?
S1 0.04370 0.81653 0.40826 ?
S2 0.19375 0.48557 0.88688 ?
O1 0.49763 0.30035 0.25609 0.03360
O2 0.51029 0.30784 0.65049 0.01980
O3 0.26885 0.14737 0.33021 0.02870
O4 0.81307 0.15391 0.03067 0.01740
O5 0.23193 0.44113 0.38588 0.03250
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0005526
