#------------------------------------------------------------------------------
#$Date: 2012-02-28 17:44:07 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35913 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/92/9009278.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_9009278
loop_
_publ_author_name
'Susse, P.'
_publ_section_title
;
 Slavikit: kristallstruktur und chemische formel
 Locality: La Alcaparros, Argentina
;
_journal_name_full               'Neues Jahrbuch fur Mineralogie, Monatshefte'
_journal_page_first              93
_journal_page_last               95
_journal_volume                  1973
_journal_year                    1973
_chemical_formula_sum            'Fe5 H78 Mg2 Na O67 S7'
_chemical_name_mineral           Slavikite
_space_group_IT_number           148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   12.20
_cell_length_b                   12.20
_cell_length_c                   35.130
_cell_volume                     4528.230
_exptl_crystal_density_diffrn    1.899
_[local]_cod_cif_authors_sg_H-M  'R -3'
_[local]_cod_chemical_formula_sum_orig 'Na Mg2 Fe5 S7 O67 H78'
_cod_original_cell_volume        4528.229
_cod_database_code               9009278
_amcsd_database_code             AMCSD#0011832
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
2/3+x,1/3+y,1/3+z
1/3+x,2/3+y,2/3+z
y,-x+y,-z
2/3+y,1/3-x+y,1/3-z
1/3+y,2/3-x+y,2/3-z
-x+y,-x,z
2/3-x+y,1/3-x,1/3+z
1/3-x+y,2/3-x,2/3+z
-x,-y,-z
2/3-x,1/3-y,1/3-z
1/3-x,2/3-y,2/3-z
-y,x-y,z
2/3-y,1/3+x-y,1/3+z
1/3-y,2/3+x-y,2/3+z
x-y,x,-z
2/3+x-y,1/3+x,1/3-z
1/3+x-y,2/3+x,2/3-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 0.00000 0.00000 0.45590 0.50000 0.02533
Mg 0.00000 0.00000 0.34340 1.00000 0.02533
Fe1 0.00000 0.00000 0.19510 1.00000 0.02533
Fe2 0.50000 0.00000 0.50000 1.00000 0.02533
S1 0.00000 0.00000 0.00000 1.00000 0.02533
S2 0.44800 0.38800 0.10410 1.00000 0.02533
O1 0.36400 0.33900 0.07130 1.00000 0.02533
O2 0.50800 0.52400 0.10770 1.00000 0.02533
O3 0.54700 0.35100 0.10030 1.00000 0.02533
O4 0.37100 0.32600 0.13970 1.00000 0.02533
O5 0.93800 0.90200 0.02660 0.33333 0.02533
O6 0.87400 0.94300 0.01280 0.33333 0.02533
O-H7 0.70700 0.48400 0.16880 1.00000 0.02533
Wat8 0.46200 0.64600 0.04340 1.00000 0.02533
Wat9 0.70000 0.48200 0.02600 1.00000 0.02533
Wat10 0.75600 0.68300 0.11600 1.00000 0.02533
Wat11 0.10600 0.19600 0.09210 1.00000 0.02533
Wat12 0.68300 0.69200 0.00680 1.00000 0.02533
Wat13 0.55600 0.77400 0.14480 0.50000 0.02533