#------------------------------------------------------------------------------
#$Date: 2024-04-18 17:56:43 +0200 (jue 18 de abr de 2024) $
#$Revision: 291269 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/22/9002205.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_9002205
loop_
_publ_author_name
'Troitzsch, U.'
'Ellis, D. J.'
_publ_section_title
'The synthesis and crystal structure of CaAlFSiO4, the Al-F analog of titanite'
_journal_name_full               'American Mineralogist'
_journal_page_first              1162
_journal_page_last               1169
_journal_volume                  84
_journal_year                    1999
_chemical_formula_sum            'Al Ca F O4 Si'
_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                 114.684
_cell_angle_gamma                90
_cell_length_a                   6.9149
_cell_length_b                   8.5064
_cell_length_c                   6.4384
_cell_formula_units_Z            4
_cell_volume                     344.108
_database_code_amcsd             0002273
_exptl_crystal_density_diffrn    3.439
_cod_original_formula_sum        'Ca Al Si F O4'
_cod_database_code               9002205
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_U_iso_or_equiv
Ca 0.25000 0.16370 0.00000 0.01900
Al 0.50000 0.00000 0.50000 0.02216
Si 0.75000 0.18600 0.00000 0.01532
F1 0.75000 0.07090 0.50000 0.01456
O2 0.90310 0.06670 0.19040 0.01013
O3 0.38870 0.20110 0.40310 0.01001
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0002273
