#------------------------------------------------------------------------------
#$Date: 2014-07-12 11:06:43 +0300 (Sat, 12 Jul 2014) $
#$Revision: 120115 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/55/9015594.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_9015594
loop_
_publ_author_name
'Galuskin, E. V.'
'Kusz, J.'
'Armbruster, T.'
'Bailau, R.'
'Galuskina, I. O.'
'Ternes, B.'
'Murashko, M.'
_publ_section_title
;
 A reinvestigation of mayenite from the type locality, the Ettringer Bellerberg
 volcano near Mayen, Eifel district, Germany
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              707
_journal_page_last               716
_journal_volume                  76
_journal_year                    2012
_chemical_compound_source
'Ettringer Bellerberg volcano near Mayen, Eifel district, Germany'
_chemical_formula_sum            'Al6.772 Ca6 Cl0.624 Fe0.228 O16.748'
_chemical_name_mineral           Mayenite
_space_group_IT_number           220
_symmetry_space_group_name_Hall  'I -4bd 2c 3'
_symmetry_space_group_name_H-M   'I -4 3 d'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   12.0320
_cell_length_b                   12.0320
_cell_length_c                   12.0320
_cell_volume                     1741.861
_database_code_amcsd             0018992
_exptl_crystal_density_diffrn    2.768
_[local]_cod_chemical_formula_sum_orig 'Ca6 Al6.772 Fe.228 O16.748 Cl.624'
_cod_database_code               9015594
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,1/2+z
1/2-z,x,-y
-z,1/2+x,1/2-y
1/2-y,z,-x
-y,1/2+z,1/2-x
1/2-x,y,-z
-x,1/2+y,1/2-z
1/4+x,3/4-z,1/4-y
3/4+x,1/4-z,3/4-y
1/4+z,3/4-y,1/4-x
3/4+z,1/4-y,3/4-x
1/4+y,3/4-x,1/4-z
3/4+y,1/4-x,3/4-z
1/4+x,1/4+z,1/4+y
3/4+x,3/4+z,3/4+y
1/4+z,1/4+y,1/4+x
3/4+z,3/4+y,3/4+x
1/4+y,1/4+x,1/4+z
3/4+y,3/4+x,3/4+z
-z,1/2-x,y
1/2-z,-x,1/2+y
-y,1/2-z,x
1/2-y,-z,1/2+x
-x,1/2-y,z
1/2-x,-y,1/2+z
1/2+z,1/2-x,-y
+z,-x,1/2-y
1/2+y,1/2-z,-x
+y,-z,1/2-x
1/2+x,1/2-y,-z
+x,-y,1/2-z
3/4-x,3/4+z,1/4-y
1/4-x,1/4+z,3/4-y
3/4-z,3/4+y,1/4-x
1/4-z,1/4+y,3/4-x
3/4-y,3/4+x,1/4-z
1/4-y,1/4+x,3/4-z
3/4-x,1/4-z,1/4+y
1/4-x,3/4-z,3/4+y
3/4-z,1/4-y,1/4+x
1/4-z,3/4-y,3/4+x
3/4-y,1/4-x,1/4+z
1/4-y,3/4-x,3/4+z
z,x,y
1/2+z,1/2+x,1/2+y
y,z,x
1/2+y,1/2+z,1/2+x
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
Ca 0.00688 0.00654 0.00436 0.00000 0.00000 0.00055
Al1 0.00464 0.00464 0.00464 0.00103 0.00103 0.00103
Fe1 0.00464 0.00464 0.00464 0.00103 0.00103 0.00103
Al2 0.00273 0.00353 0.00353 0.00000 0.00000 0.00000
O1 0.00775 0.00608 0.00660 -0.00173 -0.00347 0.00075
O2 0.00778 0.00778 0.00778 -0.00180 -0.00180 -0.00180
O2a 0.00900 0.00230 0.01080 0.00120 0.00020 0.00230
Cl 0.00360 0.01200 0.01200 0.00000 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
Ca 0.13784 0.00000 0.25000 1.00000 0.00593
Al1 0.01617 0.01617 0.01617 0.94300 0.00464
Fe1 0.01617 0.01617 0.01617 0.05700 0.00464
Al2 0.87500 0.00000 0.25000 1.00000 0.00326
O1 0.03539 0.44472 0.15013 1.00000 0.00681
O2 0.18393 0.18393 0.18393 0.90500 0.00778
O2a 0.20100 0.28490 0.10550 0.09400 0.00740
Cl 0.37500 0.00000 0.25000 0.20800 0.00920
_journal_paper_doi 10.1180/minmag.2012.076.3.18