#------------------------------------------------------------------------------
#$Date: 2016-02-16 14:49:47 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176465 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/13/9011336.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_9011336
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 = 293 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 O16.753'
_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                   11.9794
_cell_length_b                   11.9794
_cell_length_c                   11.9794
_cell_volume                     1719.116
_diffrn_ambient_temperature      293
_exptl_crystal_density_diffrn    2.694
_cod_original_formula_sum        'Ca6 Al7 O16.753'
_cod_database_code               9011336
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_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 0.03200 0.00820 0.01110 0.00000 0.00000 0.00100
Al1 0.00910 0.00910 0.00910 -0.00030 -0.00030 -0.00030
Al2 0.00300 0.00900 0.00900 0.00000 0.00000 0.00000
O1 0.01440 0.01460 0.01230 0.00770 0.00410 0.00110
O2 0.01510 0.01510 0.01510 -0.00230 -0.00230 -0.00230
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 0.14320 0.00000 0.25000 0.87500 0.01720
Ca* 0.18670 0.00000 0.25000 0.12500 0.01900
Al1 0.01880 0.01880 0.01880 1.00000 0.00910
Al2 0.87500 0.00000 0.25000 1.00000 0.00710
O1 0.78672 0.09946 0.30708 1.00000 0.01380
O2 -0.06481 -0.06481 -0.06481 1.00000 0.01510
O3 0.37500 0.00000 0.25000 0.25100 0.03600