#------------------------------------------------------------------------------
#$Date: 2024-05-02 12:48:35 +0200 (Thu 02 de May de 2024) $
#$Revision: 291455 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/73/9007391.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_9007391
loop_
_publ_author_name
'Ellemann-Olesen R'
'Malcherek, T.'
_publ_section_title
;
 The structure of SrTiOGeO4 and its solid solution with CaTiOGeO4
 Note: titanite-type structure
 Sample: Sr90
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              531
_journal_page_last               545
_journal_paper_doi               10.1007/s00269-005-0019-0
_journal_volume                  32
_journal_year                    2005
_chemical_formula_structural     Ca.1Sr.9TiOGeO4
_chemical_formula_sum            'Ca0.076 Ge O5 Sr0.923 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                 113.520
_cell_angle_gamma                90
_cell_length_a                   7.2125
_cell_length_b                   9.0557
_cell_length_c                   6.7692
_cell_formula_units_Z            4
_cell_volume                     405.394
_database_code_amcsd             0008991
_exptl_crystal_density_diffrn    4.660
_cod_original_formula_sum        'Sr.923 Ca.076 Ti Ge O5'
_cod_database_code               9007391
_amcsd_formula_title             Ca.1Sr.9TiOGeO4
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
Sr 0.24440 0.41950 0.25330 0.92300 0.02500
Ca 0.24440 0.41950 0.25330 0.07600 0.02500
Ti 0.51220 0.25950 0.74830 1.00000 0.01500
Ge 0.74570 0.43650 0.24680 1.00000 0.01300
O1 0.74060 0.31190 0.74570 1.00000 0.01000
O2A 0.90080 0.31650 0.44160 1.00000 0.01000
O2B 0.08010 0.19120 0.06170 1.00000 0.01000
O3A 0.40610 0.45030 0.63850 1.00000 0.01000
O3B 0.61840 0.04180 0.84440 1.00000 0.01000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0008991
