#------------------------------------------------------------------------------
#$Date: 2010-06-10 19:56:54 +0300 (Thu, 10 Jun 2010) $
#$Revision: 1214 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9013948.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_9013948
loop_
_publ_author_name
'Cooper, M. A.'
'Hawthorne, F. C.'
_publ_section_title
;
 The crystal structure of tedhadleyite, Hg2+Hg1+10O4I2(Cl,Br)2. from the
 Clear Creek Claim, San Benito County, California
 Locality: the Clear Creek Claim, San Benito County, California
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              227
_journal_page_last               234
_journal_volume                  73
_journal_year                    2009
_chemical_formula_sum            'Br0.81 Cl1.19 Hg11 I2 O4'
_chemical_name_mineral           Tedhadleyite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1 (-x,-1/2*y+1/2*z,1/2*y+1/2*z)'
_symmetry_space_group_name_H-M   'A -1'
_cell_angle_alpha                115.583
_cell_angle_beta                 82.575
_cell_angle_gamma                100.619
_cell_length_a                   7.0147
_cell_length_b                   11.8508
_cell_length_c                   12.5985
_cell_volume                     926.998
_exptl_crystal_density_diffrn    9.427
_[local]_cod_chemical_formula_sum_orig 'Hg11 O4 I2 (Cl1.19 Br.81)'
_cod_database_code               9013948
_amcsd_database_code             AMCSD#0012189
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2+y,1/2+z
-x,-y,-z
-x,1/2-y,1/2-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 0.02730 0.02560 0.01660 0.00860 -0.00210 0.00580
Hg2 0.02930 0.02720 0.02090 0.00580 0.00470 0.01010
Hg3 0.03300 0.02930 0.02280 0.00590 0.00720 0.01160
Hg4 0.03840 0.02490 0.02680 0.01090 -0.00810 0.00980
Hg5 0.04670 0.04360 0.03360 0.02220 -0.00860 0.01680
Hg6 0.02550 0.03440 0.03920 -0.00340 -0.01410 0.01430
O1 0.01800 0.02900 0.02700 0.00800 0.00300 0.01900
O2 0.02700 0.01600 0.01900 0.00100 -0.00100 0.01000
I 0.03200 0.03290 0.02420 0.01450 -0.00400 0.00550
Cl 0.03790 0.04300 0.02660 -0.01000 -0.00080 0.00650
Br 0.03790 0.04300 0.02660 -0.01000 -0.00080 0.00650
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 0.00000 0.50000 0.00000 1.00000 0.02350
Hg2 0.63055 0.67337 0.47594 1.00000 0.02616
Hg3 0.87144 0.64468 0.30156 1.00000 0.02875
Hg4 0.54443 0.60364 0.72377 1.00000 0.02892
Hg5 0.70164 0.47617 0.79600 1.00000 0.03830
Hg6 0.14552 0.57424 0.55608 1.00000 0.03332
O1 0.09500 0.61660 0.16430 1.00000 0.02200
O2 0.42500 0.67250 0.61580 1.00000 0.02000
I 0.34154 0.82199 0.41700 1.00000 0.03040
Cl 0.89100 0.83070 0.67250 0.59500 0.04110
Br 0.89100 0.83070 0.67250 0.40500 0.04110