data_global
_chemical_name_mineral 'Titanite'
loop_
_publ_author_name
'Liferovich R P'
'Mitchell R H'
_journal_name_full 'Physics and Chemistry of Minerals'
_journal_volume 32 
_journal_year 2005
_journal_page_first 40
_journal_page_last 51
_publ_section_title
;
 Crystal chemistry of titanite-structured compounds:
 the CaTi1-xZrxOSiO4 (x <= 0.5) series
 Sample: x=0.5
;
_database_code_amcsd 0008937
_chemical_formula_sum 'Ca (Ti.51 Zr.49) Si O5'
_cell_length_a 7.1824
_cell_length_b 8.8281
_cell_length_c 6.6337
_cell_angle_alpha 90
_cell_angle_beta 113.369
_cell_angle_gamma 90
_cell_volume 386.119
_exptl_crystal_density_diffrn      3.738
_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
CaX   0.25000   0.16800   0.00000   1.00000   0.02178
TiY   0.50000   0.00000   0.50000   0.51000   0.01089
ZrY   0.50000   0.00000   0.50000   0.49000   0.01089
Si   0.75000   0.17860   0.00000   1.00000   0.00633
O1   0.75000   0.07720   0.50000   1.00000   0.00798
O2   0.90710   0.06640   0.17300   1.00000   0.00798
O3   0.37000   0.22140   0.39140   1.00000   0.00798