#------------------------------------------------------------------------------
#$Date: 2013-05-05 17:21:46 +0300 (Sun, 05 May 2013) $
#$Revision: 85285 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/45/9004521.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_9004521
loop_
_publ_author_name
'Vasil'ev, V. I.'
'Pervukhina, N. V.'
'Romanenko, G. V.'
'Magarill, S. A.'
'Borisov, S. V.'
_publ_section_title
;
 New data on the mercury oxide-chloride mineral poyarkovite: The second
 find, and crystal-structure determination
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              119
_journal_page_last               126
_journal_volume                  37
_journal_year                    1999
_chemical_formula_sum            'Cl Hg3 O'
_chemical_name_mineral           Poyarkovite
_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                 110.82
_cell_angle_gamma                90
_cell_length_a                   19.009
_cell_length_b                   9.018
_cell_length_c                   16.848
_cell_volume                     2699.547
_exptl_crystal_density_diffrn    9.643
_[local]_cod_chemical_formula_sum_orig 'Hg3 Cl O'
_cod_database_code               9004521
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,1/2+z
1/2+x,1/2-y,1/2+z
-x,y,1/2-z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2-x,1/2-y,-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 0.01500 0.00800 0.02100 0.00100 0.00300 -0.00100
Hg2 0.03300 0.01000 0.02200 -0.00100 0.01000 -0.00100
Hg3 0.01600 0.02100 0.00700 -0.00500 0.00700 0.00200
Hg4 0.02400 0.02200 0.00800 0.00000 0.00900 -0.00200
Hg5 0.00800 0.02100 0.02400 -0.00700 0.00100 -0.00500
Hg6 0.01300 0.05100 0.02500 0.02200 -0.00500 -0.01100
Hg7 0.02200 0.00900 0.04100 0.00100 0.00800 -0.00200
Hg8 0.00500 0.05700 0.03200 -0.00800 0.00400 -0.01400
Hg9 0.01500 0.02400 0.00800 -0.00400 0.00500 -0.00200
Cl1 0.04000 0.03900 0.03600 -0.00100 0.02400 0.00200
Cl2 0.02100 0.00500 0.01100 -0.00800 0.00600 -0.00400
Cl3 0.03500 0.00600 0.02900 -0.00800 0.01200 0.00100
O1 0.00900 0.02100 0.00700 -0.00500 0.00100 -0.00400
O2 0.03300 0.03300 0.01900 -0.00400 0.00300 -0.00400
O3 0.01300 0.01500 0.02700 -0.00900 0.01000 -0.00500
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Hg1 0.66370 0.13010 0.86570 0.01600
Hg2 0.66350 -0.14760 0.84390 0.02200
Hg3 0.83490 0.11990 0.97220 0.01400
Hg4 0.82750 0.12540 0.81980 0.01700
Hg5 0.90380 0.46200 0.96400 0.01900
Hg6 0.76670 0.51620 0.89130 0.03300
Hg7 0.01520 0.13810 0.01160 0.02500
Hg8 0.93200 0.01440 0.20210 0.03200
Hg9 0.01110 0.37400 0.17920 0.01500
Cl1 0.85010 0.81270 0.01850 0.03600
Cl2 0.96930 0.30660 0.84720 0.01300
Cl3 0.66730 0.28630 0.71330 0.02300
O1 0.00980 0.36250 0.05500 0.01300
O2 0.66640 0.33330 0.90640 0.03000
O3 0.66770 0.60600 0.81050 0.01800