#------------------------------------------------------------------------------
#$Date: 2024-05-23 12:45:01 +0300 (Thu, 23 May 2024) $
#$Revision: 292002 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/50/9015025.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_9015025
loop_
_publ_author_name
'Balic-Zunic T'
'Garavelli, A.'
'Mitolo, D.'
'Acquafredda, P.'
'Leonardsen, E.'
_publ_section_title
;
 Jakobssonite, CaAlF5, a new mineral from fumaroles at the Eldfell and Hekla
 volcanoes, Iceland
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              751
_journal_page_last               760
_journal_paper_doi               10.1180/minmag.2012.076.3.22
_journal_volume                  76
_journal_year                    2012
_chemical_compound_source        'Hekla volcano, Iceland'
_chemical_formula_sum            'Al Ca0.66 F5'
_chemical_name_mineral           Jakobssonite
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 114.61
_cell_angle_gamma                90
_cell_length_a                   8.601
_cell_length_b                   6.2903
_cell_length_c                   7.2190
_cell_formula_units_Z            4
_cell_volume                     355.091
_database_code_amcsd             0019194
_exptl_crystal_density_diffrn    2.776
_cod_original_formula_sum        'Ca.66 Al F5'
_cod_database_code               9015025
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,1/2+z
1/2+x,1/2-y,1/2+z
-x,y,1/2-z
1/2-x,1/2+y,1/2-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
Ca 0.00000 0.54400 0.25000 0.66000 0.00697
Al 0.00000 0.00000 0.00000 1.00000 0.00633
F1 0.00000 0.95000 0.25000 1.00000 0.01393
F2 0.03400 0.72000 0.98800 1.00000 0.01267
F3 0.77000 0.96800 0.87000 1.00000 0.01646
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0019194
