#------------------------------------------------------------------------------
#$Date: 2010-06-10 17:11:07 +0200 (Thu, 10 Jun 2010) $
#$Revision: 1210 $
#$URL: svn://www.crystallography.net/cod/cif/9/9009996.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_9009996
loop_
_publ_author_name
'Nakai, I.'
'Appleman, D. E.'
_publ_section_title
;
 The crystal structure of gerstleyite Na2(Sb,As)8S13*2H2O:
 the first sulfosalt mineral of sodium
 Locality: Baker mine, Kern County, Boron, California, USA
;
_journal_name_full               'Chemistry Letters'
_journal_page_first              1327
_journal_page_last               1330
_journal_volume                  1981
_journal_year                    1981
_chemical_formula_sum            'As0.8 H2 Na2 O2 S13 Sb7.2'
_chemical_name_mineral           Gerstleyite
_space_group_IT_number           8
_symmetry_space_group_name_Hall  'C -2y'
_symmetry_space_group_name_H-M   'C 1 m 1'
_cell_angle_alpha                90
_cell_angle_beta                 127.85
_cell_angle_gamma                90
_cell_length_a                   9.911
_cell_length_b                   23.05
_cell_length_c                   7.097
_cell_volume                     1280.210
_exptl_crystal_density_diffrn    3.718
_[local]_cod_chemical_formula_sum_orig 'Na2 (Sb7.2 As.8) S13 O2 H2'
_cod_database_code               9009996
_amcsd_database_code             AMCSD#0013644
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,z
1/2+x,1/2-y,z
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
Na 0.01030 0.42550 0.02240 1.00000 0.05573
Sb1 0.41280 0.40590 0.79330 0.83000 0.02242
As1 0.41280 0.40590 0.79330 0.17000 0.02242
Sb2 0.08590 0.16850 0.50340 0.98000 0.01912
As2 0.08590 0.16850 0.50340 0.02000 0.01912
Sb3 0.48460 0.16900 0.51550 0.91000 0.01786
As3 0.48460 0.16900 0.51550 0.09000 0.01786
Sb4 0.49350 0.24610 0.98290 0.88000 0.02077
As4 0.49350 0.24610 0.98290 0.12000 0.02077
S1 0.00000 0.00000 0.00000 1.00000 0.02938
S2 0.46810 0.42610 0.51590 1.00000 0.03116
S3 0.26210 0.10500 0.45410 1.00000 0.02571
S4 0.11070 0.42460 0.52480 1.00000 0.03901
S5 0.28900 0.17460 0.94510 1.00000 0.01976
S6 0.16050 0.32860 0.95510 1.00000 0.03014
S7 0.31520 0.27560 0.57570 1.00000 0.02140
Wat1 0.34200 0.00000 0.98600 1.00000 0.06447
Wat2 0.15900 0.50000 0.98100 1.00000 0.04293