#------------------------------------------------------------------------------
#$Date: 2010-04-10 21:37:29 +0300 (Sat, 10 Apr 2010) $
#$Revision: 1071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9011338.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_9011338
loop_
_publ_author_name
'Boysen, H.'
'Lerch, M.'
'Stys, A.'
'Senyshyn, A.'
_publ_section_title
;
 Structure and oxygen mobility in mayenite (Ca12Al14O33): a high-temperature
 neutron powder diffraction study
 Locality: synthetic
 Sample: T = 1223 K
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              675
_journal_page_last               682
_journal_volume                  63
_journal_year                    2007
_chemical_formula_sum            'Al7 Ca6 O16.348'
_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                   12.0449
_cell_length_b                   12.0449
_cell_length_c                   12.0449
_cell_volume                     1747.469
_diffrn_ambient_temperature      1223
_exptl_crystal_density_diffrn    2.626
_[local]_cod_data_source_file    cifdata.txt
_[local]_cod_data_source_block   'global_9347'
_[local]_cod_chemical_formula_sum_orig 'Ca6 Al7 O16.348'
_cod_database_code               9011338
loop_
_symmetry_equiv_pos_as_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_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Ca 0.14520 0.00000 0.25000 0.94200 0.04100
Ca* 0.21100 0.00000 0.25000 0.05800 0.01700
Al1 0.01850 0.01850 0.01850 1.00000 0.02000
Al2 0.87500 0.00000 0.25000 1.00000 0.02190
O1 0.78787 0.10043 0.30624 1.00000 0.03630
O2 -0.06386 -0.06386 -0.06386 1.00000 0.03750
O3 0.37500 0.00000 0.25000 0.11600 0.14000
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 0.05400 0.03900 0.03000 0.00000 0.00000 -0.00020
Al1 0.02000 0.02000 0.02000 -0.00240 -0.00240 -0.00240
Al2 0.01800 0.02410 0.02410 0.00000 0.00000 0.00000
O1 0.04000 0.03320 0.03570 0.02390 0.01460 0.00370
O2 0.03750 0.03750 0.03750 -0.01090 -0.01090 -0.01090