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: Ti20, triclinically distorted titanite structure
;
_database_code_amcsd 0003765
_chemical_formula_sum 'Ca (Ti.222 Zr.778) Ge O5'
_cell_length_a 7.35292
_cell_length_b 9.10000
_cell_length_c 6.75633
_cell_angle_alpha 89.085
_cell_angle_beta 113.024
_cell_angle_gamma 91.001
_cell_volume 415.981
_exptl_crystal_density_diffrn      4.380
_symmetry_space_group_name_H-M 'A -1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '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   0.23290   0.66740   0.50440   1.00000   0.02000
Ti1   0.50000   0.50000   0.00000   0.22200   0.00900
Zr1   0.50000   0.50000   0.00000   0.77800   0.00900
Ti2   0.00000   0.50000   0.00000   0.22200   0.01100
Zr2   0.00000   0.50000   0.00000   0.77800   0.01100
Ge   0.74950   0.68100   0.49720   1.00000   0.01800
O1   0.74520   0.58220   0.99730   1.00000   0.00800
O2A   0.92160   0.56170   0.67570   1.00000   0.00800
O2B   0.59580   0.55540   0.33290   1.00000   0.00800
O3A   0.38790   0.71420   0.89230   1.00000   0.00800
O3B   0.12320   0.70400   0.12830   1.00000   0.00800