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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/9/00/94/9009497.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_9009497
loop_
_publ_author_name
'Starova, G. L.'
'Filatov, S. K.'
'Matusevich, G. L.'
'Fundamensky, V. S.'
_publ_section_title
;
 The crystal structure of vlodavetsite, AlCa2(SO4)2F2Cl*4H2O
 Locality: Tolbachik Main Fracture Eruption, Kamchatka, Russia
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              159
_journal_page_last               162
_journal_volume                  59
_journal_year                    1995
_chemical_formula_sum            'Al Ca2 Cl F2 H8 O12 S2'
_chemical_name_mineral           Vlodavetsite
_space_group_IT_number           87
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   6.870
_cell_length_b                   6.870
_cell_length_c                   13.342
_cell_volume                     629.701
_exptl_crystal_density_diffrn    2.346
_[local]_cod_chemical_formula_sum_orig 'Al Ca2 S2 F2 Cl O12 H8'
_cod_database_code               9009497
_amcsd_database_code             AMCSD#0012113
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,1/2+z
y,-x,-z
1/2+y,1/2-x,1/2-z
-y,x,z
1/2-y,1/2+x,1/2+z
x,y,-z
1/2+x,1/2+y,1/2-z
-x,-y,z
1/2-x,1/2-y,1/2+z
-y,x,-z
1/2-y,1/2+x,1/2-z
y,-x,z
1/2+y,1/2-x,1/2+z
-x,-y,-z
1/2-x,1/2-y,1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Al 0.00000 0.00000 0.00000 0.01431
Ca 0.00000 0.00000 0.70150 0.01343
S 0.50000 0.00000 0.75000 0.01330
F 0.00000 0.00000 0.86880 0.01773
Cl 0.00000 0.00000 0.50000 0.02685
O1 0.33720 0.06350 0.68590 0.02077
O2 0.05940 0.27270 0.00000 0.02204
H 0.07800 0.32700 0.05100 0.02470