#------------------------------------------------------------------------------
#$Date: 2024-04-25 16:59:02 +0200 (Thu 25 de Apr de 2024) $
#$Revision: 291351 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/37/9003764.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_9003764
loop_
_publ_author_name
'Ellemann-Olesen R'
'Malcherek, T.'
_publ_section_title
;A high-temperature diffraction study of the solid solution CaTiOSiO4 -
 CaTiOGeO4 Note: Titanite structure Sample: #90, CaTiO(Ge.87Si.13)O4
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1325
_journal_page_last               1334
_journal_paper_doi               10.2138/am.2005.1729
_journal_volume                  90
_journal_year                    2005
_chemical_formula_structural     'CaTiOSiO4 - CaTiOGeO4 join'
_chemical_formula_sum            'Ca Ge0.871 O5 Si0.128 Ti'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 113.738
_cell_angle_gamma                90
_cell_length_a                   7.13460
_cell_length_b                   8.87346
_cell_length_c                   6.63886
_cell_formula_units_Z            4
_cell_volume                     384.738
_database_code_amcsd             0003883
_exptl_crystal_density_diffrn    4.053
_cod_original_formula_sum        'Ca Ti Ge.871 Si.128 O5'
_cod_database_code               9003764
_amcsd_formula_title             'CaTiOSiO4 - CaTiOGeO4 join'
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2-y,z
1/2-x,1/2+y,-z
-x,-y,-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 0.23060 0.41880 0.23960 1.00000 0.00300
Ti 0.50430 0.23380 0.74540 1.00000 0.01300
Ge 0.73660 0.43350 0.25280 0.87100 0.00800
Si 0.73660 0.43350 0.25280 0.12800 0.00800
O1 0.73920 0.32090 0.74640 1.00000 0.00700
O2A 0.93590 0.31430 0.46670 1.00000 0.00700
O2B 0.09440 0.21090 0.09040 1.00000 0.00700
O3A 0.41580 0.45050 0.65740 1.00000 0.00700
O3B 0.64010 0.03190 0.88570 1.00000 0.00700
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0003883
