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#$Date: 2010-04-10 21:37:29 +0300 (Sat, 10 Apr 2010) $
#$Revision: 1071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9009347.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_9009347
loop_
_publ_author_name
'Giuseppetti, G.'
'Mazzi, F.'
'Tadini, C.'
_publ_section_title
;
 The crystal structure of synthetic burkeite
 Sample C
 Note sign of y-coordinate for O3 and O5 altered to reproduce reported bond lengths
 Locality: synthetic
;
_journal_name_full               'Neues Jahrbuch fur Mineralogie, Monatshefte'
_journal_page_first              203
_journal_page_last               221
_journal_volume                  1988
_journal_year                    1988
_chemical_formula_sum            'C0.49 Na3 O3.5 S1.01'
_chemical_name_mineral           Burkeite
_space_group_IT_number           59
_symmetry_space_group_name_Hall  'P 2ac 2ac -1ac'
_symmetry_space_group_name_H-M   'P m n m :1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.198
_cell_length_b                   9.255
_cell_length_c                   7.085
_cell_volume                     340.842
_exptl_crystal_density_diffrn    6.362
_[local]_cod_data_source_file    cifdata.txt
_[local]_cod_data_source_block   'global_11453'
_[local]_cod_cif_authors_sg_H-M  'P m n m'
_[local]_cod_chemical_formula_sum_orig 'Na3 C.49 S1.01 O3.5'
_cod_database_code               9009347
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,z
1/2+x,-y,1/2-z
x,y,-z
1/2-x,-y,1/2+z
1/2+x,-y,1/2+z
-x,y,-z
1/2-x,-y,1/2-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
Na1 0.25000 0.75120 0.00470 1.00000 0.03027
Na2 0.25000 0.42500 0.25000 1.00000 0.07333
Na3 0.75000 0.88050 0.25000 1.00000 0.03103
C 0.75000 0.56060 0.25000 0.49000 0.02330
S1 0.75000 0.56060 0.25000 0.51000 0.02330
S2 0.29420 0.08960 0.25000 0.50000 0.01646
O1 0.75000 0.42160 0.25000 0.83000 0.05319
O2 0.53580 0.64290 0.25000 0.83000 0.03420
O3 0.75000 -0.47010 0.08540 0.17000 0.07472
O4 0.93100 0.58340 0.08880 0.17000 0.05699
O5 0.18920 -0.16060 0.08160 0.50000 0.03673
O6 0.21770 -0.06510 0.25000 0.50000 0.02153
O7 0.57550 0.10710 0.25000 0.50000 0.02913