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#$Date: 2012-02-28 17:44:07 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35913 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/93/9009346.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_9009346
loop_
_publ_author_name
'Giuseppetti, G.'
'Mazzi, F.'
'Tadini, C.'
_publ_section_title
;
 The crystal structure of synthetic burkeite
 Sample B
 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            'C0.55 Na3 O3.5 S0.95'
_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                   5.177
_cell_length_b                   9.224
_cell_length_c                   7.066
_cell_volume                     337.420
_exptl_crystal_density_diffrn    6.379
_[local]_cod_cif_authors_sg_H-M  'P m n m'
_[local]_cod_chemical_formula_sum_orig 'Na3 C.55 S.95 O3.5'
_cod_database_code               9009346
_amcsd_database_code             AMCSD#0011909
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 0.75100 0.00540 1.00000 0.03014
Na2 0.25000 0.42570 0.25000 1.00000 0.07219
Na3 0.75000 0.87880 0.25000 1.00000 0.02900
C 0.75000 0.55900 0.25000 0.55000 0.02090
S1 0.75000 0.55900 0.25000 0.45000 0.02090
S2 0.29390 0.09080 0.25000 0.50000 0.01583
O1 0.75000 0.42190 0.25000 0.83000 0.05446
O2 0.53550 0.64270 0.25000 0.86000 0.03800
O3 0.75000 -0.47000 0.07840 0.17000 0.06713
O4 0.92810 0.57830 0.09410 0.14000 0.06586
O5 0.18960 -0.16320 0.08130 0.50000 0.03166
O6 0.21560 -0.06410 0.25000 0.50000 0.02026
O7 0.57570 0.10610 0.25000 0.50000 0.03040