#------------------------------------------------------------------------------
#$Date: 2010-04-10 21:37:29 +0300 (Sat, 10 Apr 2010) $
#$Revision: 1071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9000870.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_9000870
loop_
_publ_author_name
'Nakai, I.'
'Appleman, D. E.'
_publ_section_title
;
 Laffittite, AgHgAsS3: crystal structure and second occurrence from the
 Getchell mine, Nevada
;
_journal_name_full               'American Mineralogist'
_journal_page_first              235
_journal_page_last               244
_journal_volume                  68
_journal_year                    1983
_chemical_formula_sum            'Ag As Hg S3'
_chemical_name_mineral           Laffittite
_space_group_IT_number           9
_symmetry_space_group_name_Hall  'A -2ya'
_symmetry_space_group_name_H-M   'A 1 a 1'
_cell_angle_alpha                90
_cell_angle_beta                 115.16
_cell_angle_gamma                90
_cell_length_a                   7.732
_cell_length_b                   11.285
_cell_length_c                   6.643
_cell_volume                     524.645
_exptl_crystal_density_diffrn    6.072
_[local]_cod_data_source_file    cifdata.txt
_[local]_cod_data_source_block   'global_888'
_[local]_cod_chemical_formula_sum_orig 'Ag Hg As S3'
_cod_database_code               9000870
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2+y,1/2+z
1/2+x,-y,z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ag 0.25000 0.02210 0.00000
Hg 0.78910 0.31660 0.02490
As 0.28740 0.35230 0.01950
S1 0.42140 0.00890 0.43180
S2 0.98280 0.28410 0.46970
S3 0.43690 0.37220 0.39470
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
Ag 0.02910 0.03900 0.03260 0.00920 0.01520 -0.00470
Hg 0.03030 0.02800 0.02920 -0.00460 0.01650 0.00520
As 0.01370 0.01750 0.01620 -0.00450 0.00790 -0.01390
S1 0.01970 0.01680 0.01710 0.00060 0.01280 0.00000
S2 0.01780 0.01850 0.01160 -0.00110 0.00730 -0.00010
S3 0.02140 0.02350 0.01090 -0.00300 0.00930 0.00240