#------------------------------------------------------------------------------
#$Date: 2023-03-24 18:37:27 +0200 (Fri, 24 Mar 2023) $
#$Revision: 282053 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/45/9004531.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_9004531
loop_
_publ_author_name
'Grice, J. D.'
_publ_section_title
;
 Redetermination of the crystal structure of hanawaltite
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              775
_journal_page_last               778
_journal_volume                  37
_journal_year                    1999
_chemical_formula_sum            'Cl2 Hg7 O3'
_chemical_name_mineral           Hanawaltite
_space_group_IT_number           57
_symmetry_space_group_name_Hall  '-P 2a 2ab'
_symmetry_space_group_name_H-M   'P b m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   11.796
_cell_length_b                   13.890
_cell_length_c                   6.471
_cell_volume                     1060.250
_database_code_amcsd             0005606
_exptl_crystal_density_diffrn    9.541
_cod_original_formula_sum        'Hg7 Cl2 O3'
_cod_database_code               9004531
loop_
_space_group_symop_operation_xyz
x,y,z
1/2-x,1/2+y,z
1/2+x,1/2-y,-z
1/2+x,y,-z
1/2-x,-y,z
x,1/2-y,z
-x,1/2+y,-z
-x,-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 0.02200 0.02930 0.03120 -0.00290 -0.00850 0.00000
Hg2 0.02650 0.03690 0.03140 -0.00860 -0.00890 -0.00100
Hg3 0.01640 0.02630 0.03470 0.00000 0.00030 0.00000
Hg4 0.01740 0.04400 0.03970 0.00000 -0.00030 0.00000
Hg5 0.01930 0.02940 0.02680 0.00170 -0.00180 -0.00060
Cl1 0.02890 0.05620 0.02960 0.00570 0.00000 0.00000
Cl2 0.01670 0.05890 0.02620 0.00000 -0.00040 0.00000
O1 0.00950 0.03720 0.09420 0.00000 -0.00090 0.00000
O2 0.03170 0.03890 0.00490 0.00150 0.00110 0.00070
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Hg1 0.11630 0.58310 0.47050 0.02750
Hg2 0.29150 0.62900 0.67510 0.03160
Hg3 0.03880 0.75000 0.13360 0.02580
Hg4 0.24570 0.25000 0.14950 0.03370
Hg5 0.00000 0.50000 0.00000 0.02520
Cl1 0.25000 0.50000 0.07800 0.03820
Cl2 0.44600 0.75000 0.33500 0.03390
O1 0.36000 0.75000 -0.13200 0.04700
O2 -0.03000 0.55500 0.29700 0.02520