data_global _amcsd_formula_title 'Ca(Ti,Zr)OGeO4' loop_ _publ_author_name 'Ellemann-Olesen R' 'Malcherek T' _journal_name_full 'American Mineralogist' _journal_volume 90 _journal_year 2005 _journal_page_first 687 _journal_page_last 694 _publ_section_title ; Temperature and composition dependence of structural phase transitions in Ca(TixZr1-x)OGeO4. Sample: Ti80, hi-T titanite structure ; _database_code_amcsd 0003763 _chemical_formula_sum 'Ca Ti.807 Zr.192 Ge O5' _cell_length_a 7.17490 _cell_length_b 8.93321 _cell_length_c 6.67312 _cell_angle_alpha 90 _cell_angle_beta 113.600 _cell_angle_gamma 90 _cell_volume 391.940 _exptl_crystal_density_diffrn 4.217 _symmetry_space_group_name_H-M 'A 1 2/a 1' 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 0.67160 0.50000 1.00000 0.01800 Ti 0.50000 0.50000 0.00000 0.80700 0.01500 Zr 0.50000 0.50000 0.00000 0.19200 0.01500 Ge 0.75000 0.68200 0.50000 1.00000 0.01400 O1 0.75000 0.56530 0.00000 1.00000 0.00500 O2 0.91620 0.55590 0.68870 1.00000 0.00500 O3 0.39770 0.71050 0.89340 1.00000 0.00500