#------------------------------------------------------------------------------
#$Date: 2024-04-18 18:56:43 +0300 (Thu, 18 Apr 2024) $
#$Revision: 291269 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/03/9000301.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_9000301
loop_
_publ_author_name
'Dowty, E.'
'Clark, J. R.'
_publ_section_title
;Crystal structure refinement and optical properties of a Ti3+ fassaite from
 the Allende Meteorite
;
_journal_name_full               'American Mineralogist'
_journal_page_first              230
_journal_page_last               242
_journal_volume                  58
_journal_year                    1973
_chemical_formula_sum            'Al0.86 Ca Mg0.39 O6 Si1.27 Ti0.48'
_chemical_name_mineral           Fassaite
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 105.62
_cell_angle_gamma                90
_cell_length_a                   9.80
_cell_length_b                   8.85
_cell_length_c                   5.36
_cell_formula_units_Z            4
_cell_volume                     447.704
_database_code_amcsd             0000310
_exptl_crystal_density_diffrn    3.374
_cod_original_formula_sum        'Al.86 Si1.27 O6 Mg.39 Ti.48 Ca'
_cod_database_code               9000301
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,1/2+z
1/2+x,1/2-y,1/2+z
-x,y,1/2-z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2-x,1/2-y,-z
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
Al 0.00569 0.00540 0.00648 0.00013 0.00247 -0.00046
Si 0.00569 0.00540 0.00648 0.00000 0.00247 -0.00046
O1 0.00993 0.00913 0.00634 0.00042 0.00395 -0.00046
O2 0.01444 0.00992 0.00850 0.00127 0.00395 0.00046
O3 0.00722 0.00992 0.00837 0.00127 0.00222 -0.00162
Mg1 0.00722 0.00794 0.00850 0.00000 0.00197 0.00000
Ti1 0.00722 0.00794 0.00850 0.00000 0.00197 0.00000
Al1 0.00722 0.00794 0.00850 0.00000 0.00197 0.00000
Ca2 0.01187 0.00809 0.00823 0.00000 0.00123 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al 0.28820 0.09340 0.22600 0.36500
Si 0.28820 0.09340 0.22600 0.63500
O1 0.11190 0.08720 0.13520 1.00000
O2 0.36340 0.25690 0.32140 1.00000
O3 0.35240 0.01980 -0.01050 1.00000
Mg1 0.00000 0.90670 0.25000 0.39000
Ti1 0.00000 0.90670 0.25000 0.48000
Al1 0.00000 0.90670 0.25000 0.13000
Ca2 0.00000 0.30780 0.25000 1.00000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0000310