data_global
_amcsd_formula_title 'CaTiOSiO4 - CaTiOGeO4 join'
loop_
_publ_author_name
'Ellemann-Olesen R'
'Malcherek T'
_journal_name_full 'American Mineralogist'
_journal_volume 90 
_journal_year 2005
_journal_page_first 1325
_journal_page_last 1334
_publ_section_title
;
 A high-temperature diffraction study of the solid solution CaTiOSiO4 - CaTiOGeO4
 Note: Titanite structure
 Sample: Single crystal CaTiOGeO4
;
_database_code_amcsd 0003881
_chemical_formula_sum 'Ca Ti Ge O5'
_cell_length_a 7.158
_cell_length_b 8.885
_cell_length_c 6.649
_cell_angle_alpha 90
_cell_angle_beta 113.834
_cell_angle_gamma 90
_cell_volume 386.806
_exptl_crystal_density_diffrn      4.131
_symmetry_space_group_name_H-M 'P 1 21/a 1'
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
Ca   0.24280   0.42150   0.25030
Ti   0.51610   0.25450   0.74920
Ge   0.74780   0.43340   0.24870
O1   0.74980   0.31790   0.75070
O2A   0.91900   0.30970   0.43850
O2B   0.07720   0.19020   0.05780
O3A   0.39260   0.45760   0.64220
O3B   0.60950   0.04410   0.85670
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
Ca 0.01580 0.00710 0.00660 0.00050 0.00140 0.00001
Ti 0.00470 0.00560 0.00410 0.00020 0.00210 -0.00020
Ge 0.00490 0.00550 0.00390 -0.00004 0.00220 -0.00006
O1 0.00510 0.00740 0.00960 -0.00050 0.00350 -0.00010
O2A 0.01030 0.00950 0.00570 0.00290 0.00180 0.00180
O2B 0.00940 0.01000 0.00560 0.00280 0.00240 0.00210
O3A 0.00850 0.00720 0.00820 0.00230 0.00520 0.00070
O3B 0.00840 0.00720 0.00780 0.00210 0.00500 0.00060