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#$Date: 2024-04-25 17:59:02 +0300 (Thu, 25 Apr 2024) $
#$Revision: 291351 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/54/9005416.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_9005416
loop_
_publ_author_name
'Troitzsch, U.'
'Ellis, D. J.'
'Thompson, J.'
'Fitz-Gerald J'
_publ_section_title
;
 Crystal structural changes in titanite along the join TiO-AlF
 Sample: AlF29
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              955
_journal_page_last               965
_journal_volume                  11
_journal_year                    1999
_chemical_formula_sum            'Al0.291 Ca F0.291 O4.709 Si Ti0.709'
_chemical_name_mineral           Titanite
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-A 2ya'
_symmetry_space_group_name_H-M   'A 1 2/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 114.143
_cell_angle_gamma                90
_cell_length_a                   7.0462
_cell_length_b                   8.6529
_cell_length_c                   6.5231
_cell_formula_units_Z            4
_cell_volume                     362.925
_database_code_amcsd             0006801
_exptl_crystal_density_diffrn    3.493
_cod_original_formula_sum        'Ca (Al.291 Ti.709) Si O4.709 F.291'
_cod_database_code               9005416
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2+y,1/2+z
1/2+x,-y,z
1/2+x,1/2-y,1/2+z
1/2-x,y,-z
1/2-x,1/2+y,1/2-z
-x,-y,-z
-x,1/2-y,1/2-z
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 0.25000 0.16520 0.00000 1.00000 0.02343
Aloct 0.50000 0.00000 0.50000 0.29100 0.02216
Tioct 0.50000 0.00000 0.50000 0.70900 0.02216
Si 0.75000 0.18340 0.00000 1.00000 0.02014
O1 0.75000 0.06740 0.50000 0.70900 0.00621
F1 0.75000 0.06740 0.50000 0.29100 0.00621
O2 0.90710 0.06690 0.18520 1.00000 0.00621
O3 0.38210 0.21030 0.39930 1.00000 0.00621
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0006801
