#------------------------------------------------------------------------------
#$Date: 2016-02-16 14:49:47 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176465 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/45/9014543.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_9014543
loop_
_publ_author_name
'Iwata, T.'
'Haniuda, M.'
'Fukuda, K.'
_publ_section_title
;
 Crystal structure of Ca12Al14O32Cl2 and luminescence properties
 of Ca12Al14O32Cl2:Eu2+
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              51
_journal_page_last               55
_journal_paper_doi               10.1016/j.jssc.2007.11.002
_journal_volume                  181
_journal_year                    2008
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Al7 Ca6 Cl O16'
_chemical_name_mineral           Brearleyite
_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                   12.0095
_cell_length_b                   12.0095
_cell_length_c                   12.0095
_cell_volume                     1732.107
_database_code_amcsd             0019192
_exptl_crystal_density_diffrn    2.764
_cod_original_formula_sum        'Ca6 Al7 O16 Cl'
_cod_database_code               9014543
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 0.01140 0.01140 0.00610 0.00000 0.00000 0.00240
Al1 0.00690 0.00690 0.00690 -0.00010 -0.00010 -0.00010
Al2 0.00500 0.00660 0.00660 0.00000 0.00000 0.00000
O1 0.00770 0.01140 0.01000 -0.00270 -0.00330 0.00010
O2 0.00950 0.00950 0.00950 -0.00230 -0.00230 -0.00230
Cl 0.00900 0.02900 0.02900 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 0.13961 0.00000 0.25000 1.00000 0.01000
Al1 0.01713 0.01713 0.01713 1.00000 0.00700
Al2 0.87500 0.00000 0.25000 1.00000 0.00600
O1 0.03457 0.44602 0.14940 1.00000 0.01000
O2 0.18427 0.18427 0.18427 1.00000 0.00900
Cl 0.37500 0.00000 0.25000 0.33333 0.02300