#------------------------------------------------------------------------------
#$Date: 2014-07-12 11:06:43 +0300 (Sat, 12 Jul 2014) $
#$Revision: 120115 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/37/9013733.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_9013733
loop_
_publ_author_name
'Demartin, F.'
'Gramaccioli, C. M.'
'Campostrini, I.'
'Pilati, T.'
_publ_section_title
;
 Aiolosite, Na2(Na2Bi)(SO4)3Cl, a new sulfate isotypic to apatite
 from La Fossa Crater, Vulcano, Aeolian Islands, Italy
 Locality: La Fossa Crater, Vulcano Island, Aeolian Archipelago, Sicily Italy
;
_journal_name_full               'American Mineralogist'
_journal_page_first              382
_journal_page_last               385
_journal_volume                  95
_journal_year                    2010
_chemical_formula_sum            'Bi0.864 Br0.07 Cl0.74 H2 Na4.136 O12.19 S3'
_chemical_name_mineral           Aiolosite
_space_group_IT_number           176
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   9.626
_cell_length_b                   9.626
_cell_length_c                   6.880
_cell_volume                     552.091
_exptl_crystal_density_diffrn    3.614
_[local]_cod_chemical_formula_sum_orig
'Na4.136 Bi.864 S3 O12.19 Cl.74 Br.07 H2'
_cod_database_code               9013733
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+y,-x,1/2-z
x-y,x,1/2+z
y,-x+y,-z
-y,x-y,z
x,y,1/2-z
-x,-y,1/2+z
x-y,x,-z
-x+y,-x,z
-y,x-y,1/2-z
y,-x+y,1/2+z
-x,-y,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Na1 0.02130 0.02130 0.01930 0.01070 0.00000 0.00000
Na2 0.03390 0.02250 0.04250 0.01370 0.00000 0.00000
Bi 0.03390 0.02250 0.04250 0.01370 0.00000 0.00000
S 0.01950 0.01870 0.02190 0.00950 0.00000 0.00000
O1 0.04800 0.04400 0.03200 0.03600 0.00000 0.00000
O2 0.02200 0.03200 0.11400 0.01000 0.00000 0.00000
O3 0.10500 0.06100 0.05300 0.06000 -0.04600 -0.03300
Wat 0.05000 0.05000 0.16200 0.02500 0.00000 0.00000
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 0.33333 0.66667 0.00670 1.00000 0.02060
Na2 0.25340 0.99900 0.25000 0.71200 0.03310
Bi 0.25340 0.99900 0.25000 0.28800 0.03310
S 0.40290 0.37420 0.25000 1.00000 0.02010
O1 0.33200 0.47750 0.25000 1.00000 0.03600
O2 0.57760 0.46640 0.25000 1.00000 0.05800
O3 0.35430 0.26950 0.08000 1.00000 0.06400
Cl 0.00000 0.00000 0.00000 0.74000 0.08700
Br 0.00000 0.00000 0.00000 0.07000 0.08700
Wat 0.00000 0.00000 0.25000 0.19000 0.08000
_journal_paper_doi 10.2138/am.2010.3337