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: Ti95, titanite structure
;
_database_code_amcsd 0003761
_chemical_formula_sum 'Ca (Ti.954 Zr.046) Ge O5'
_cell_length_a 7.15000
_cell_length_b 8.89941
_cell_length_c 6.65482
_cell_angle_alpha 90
_cell_angle_beta 113.730
_cell_angle_gamma 90
_cell_volume 387.649
_exptl_crystal_density_diffrn      4.156
_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
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Ca   0.24130   0.42190   0.25030   1.00000   0.01500
Ti   0.50270   0.23940   0.74770   0.95400   0.01200
Zr   0.50270   0.23940   0.74770   0.04600   0.01200
Ge   0.74880   0.43310   0.25250   1.00000   0.02100
O1   0.73940   0.31470   0.76840   1.00000   0.00900
O2A   0.92250   0.31230   0.42870   1.00000   0.00900
O2B   0.08130   0.19560   0.04570   1.00000   0.00900
O3A   0.40050   0.46940   0.64300   1.00000   0.00900
O3B   0.60570   0.06190   0.86560   1.00000   0.00900