#------------------------------------------------------------------------------
#$Date: 2024-05-29 17:00:33 +0300 (Wed, 29 May 2024) $
#$Revision: 292100 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/59/9015966.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_9015966
loop_
_publ_author_name
'Mondal, P.'
'Jeffery, J. W,'
_publ_section_title
;
 The crystal structure of tricalcium aluminate, Ca3Al2O6
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              689
_journal_page_last               697
_journal_paper_doi               10.1107/S0567740875003639
_journal_volume                  31
_journal_year                    1975
_chemical_formula_sum            'Al2 Ca3 O6'
_space_group_IT_number           205
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   15.263
_cell_length_b                   15.263
_cell_length_c                   15.263
_cell_formula_units_Z            24
_cell_volume                     3555.656
_database_code_amcsd             0009531
_exptl_crystal_density_diffrn    3.028
_cod_duplicate_entry             1000039
_cod_original_cell_volume        3555.655
_cod_original_sg_symbol_H-M      'P a 3'
_cod_original_formula_sum        'Ca3 Al2 O6'
_cod_database_code               9015966
_amcsd_formula_title             Al6Ca9O18
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+z,x,1/2-y
z,1/2-x,1/2+y
1/2-z,1/2+x,y
-z,-x,-y
1/2+y,1/2-z,-x
1/2-y,-z,1/2+x
-y,1/2+z,1/2-x
y,z,x
x,1/2-y,1/2+z
1/2-x,1/2+y,z
1/2+x,y,1/2-z
-x,-y,-z
1/2-z,-x,1/2+y
-z,1/2+x,1/2-y
1/2+z,1/2-x,-y
z,x,y
1/2-y,1/2+z,x
1/2+y,z,1/2-x
y,1/2-z,1/2+x
-y,-z,-x
-x,1/2+y,1/2-z
1/2+x,1/2-y,-z
1/2-x,-y,1/2+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ca1 0.00000 0.00000 0.00000
Ca2 0.50000 0.00000 0.00000
Ca3 0.25610 0.25610 0.25610
Ca4 0.37500 0.37500 0.37500
Ca5 0.13860 0.37630 0.12720
Ca6 0.38000 0.38380 0.12090
Al1 0.25260 0.01330 0.01970
Al2 0.24440 0.23350 0.00460
O1 0.27770 0.12410 0.01030
O2 0.48350 0.13150 0.25360
O3 0.26640 0.28410 0.10490
O4 0.23500 0.40470 0.29210
O5 0.34910 -0.03850 -0.01740
O6 0.15090 -0.01040 -0.02420
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0009531
