#------------------------------------------------------------------------------
#$Date: 2012-02-28 17:44:07 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35913 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/92/9009281.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_9009281
loop_
_publ_author_name
'Susse, P.'
_publ_section_title
;
 Struktur und kristallchemie des slavikits, NaMg2Fe5(SO4)7(OH)6(H2O)33
 Locality: La Alcaparrosa, San Juan, Argentina
;
_journal_name_full               'Neues Jahrbuch fur Mineralogie, Monatshefte'
_journal_page_first              27
_journal_page_last               40
_journal_volume                  1975
_journal_year                    1975
_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                   35.13
_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               9009281
_amcsd_database_code             AMCSD#0011837
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 0.46300 0.50000 0.27863
Mg 0.00000 0.00000 0.34310 1.00000 0.02026
Fe1 0.00000 0.00000 0.19510 1.00000 0.02280
Fe2 0.50000 0.00000 0.50000 1.00000 0.02508
S1 0.00000 0.00000 0.00000 1.00000 0.03331
S2 0.44760 0.38720 0.10400 1.00000 0.03179
O1 0.36200 0.34000 0.07100 1.00000 0.05193
O2 0.50800 0.52600 0.10810 1.00000 0.04433
O3 0.54700 0.34900 0.10010 1.00000 0.03673
O4 0.37300 0.32800 0.14000 1.00000 0.03040
O5 0.93800 0.90300 0.03100 0.33333 0.07599
O6 0.86500 0.94700 0.01400 0.33333 0.13932
O-H7 0.70600 0.48400 0.16900 1.00000 0.03546
Wat8 0.46200 0.64700 0.04360 1.00000 0.05573
Wat9 0.70000 0.48300 0.02620 1.00000 0.05066
Wat10 0.75600 0.68000 0.11620 1.00000 0.03926
Wat11 0.10600 0.19500 0.09220 1.00000 0.04433
Wat12 0.68200 0.69000 0.00640 1.00000 0.04813
Wat13 0.54900 0.76800 0.14610 0.50000 0.08612