#------------------------------------------------------------------------------
#$Date: 2013-03-28 18:17:04 +0200 (Thu, 28 Mar 2013) $
#$Revision: 77586 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/34/9013431.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_9013431
loop_
_publ_author_name
'Balic-Zunic T'
'Garavelli, A.'
'Acquafredda, P.'
'Leonardsen, E.'
'Jakobsson, S. P.'
_publ_section_title
;Eldfellite, NaFe(SO4)2, a new fumarolic mineral from Eldfell volcano, Iceland
 Locality: Eldfell volcano, Iceland
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              51
_journal_page_last               57
_journal_volume                  73
_journal_year                    2009
_chemical_formula_sum
'Al0.03 Fe0.82 K0.01 Mg0.08 Mn0.01 Na0.77 O8 P0.06 S2 Ti0.02'
_chemical_name_mineral           Eldfellite
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 92.13
_cell_angle_gamma                90
_cell_length_a                   8.043
_cell_length_b                   5.139
_cell_length_c                   7.115
_cell_volume                     293.881
_exptl_crystal_density_diffrn    2.962
_[local]_cod_chemical_formula_sum_orig
'Na.77 K.01 Fe.82 Mg.08 Al.03 Mn.01 Ti.02 S2 P.06 O8'
_cod_database_code               9013431
_amcsd_database_code             AMCSD#0012185
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
-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 0.00000 0.00000 0.50000 0.77000 0.01900
K 0.00000 0.00000 0.50000 0.01000 0.01900
Fe 0.00000 0.00000 0.00000 0.82000 0.00760
Mg 0.00000 0.00000 0.00000 0.08000 0.00760
Al 0.00000 0.00000 0.00000 0.03000 0.00760
Mn 0.00000 0.00000 0.00000 0.01000 0.00760
Ti 0.00000 0.00000 0.00000 0.02000 0.00760
S 0.37000 0.00000 0.21200 1.00000 0.00760
P 0.37000 0.00000 0.21200 0.03000 0.00760
O1 0.23700 0.00000 0.06300 1.00000 0.01900
O2 0.28500 0.00000 0.37500 1.00000 0.01900
O3 0.45700 0.23700 0.22100 1.00000 0.01900