data_global _chemical_name_mineral 'Zirconolite' loop_ _publ_author_name 'Whittle K R' 'Hyatt N C' 'Smith K L' 'Margiolaki I' 'Berry F J' 'Knight K S' 'Lumpkin G R' _journal_name_full 'American Mineralogist' _journal_volume 97 _journal_year 2012 _journal_page_first 291 _journal_page_last 298 _publ_section_title ; Combined neutron and X-ray diffraction determination of disorder in doped zirconolite-2M Note: CaZrTi2O7 ; _database_code_amcsd 0020827 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Ca2 Zr2 Ti4 O14' _cell_length_a 12.443024 _cell_length_b 7.272901 _cell_length_c 11.380867 _cell_angle_alpha 90 _cell_angle_beta 100.56430 _cell_angle_gamma 90 _cell_volume 1012.475 _exptl_crystal_density_diffrn 4.449 _symmetry_space_group_name_H-M 'C 1 2/c 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,1/2+z' '1/2+x,1/2-y,1/2+z' '-x,y,1/2-z' '1/2-x,1/2+y,1/2-z' '-x,-y,-z' '1/2-x,1/2-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 0.37324 0.12636 0.49585 1.00000 0.00447 Zr 0.12310 0.12211 0.97463 1.00000 0.02187 Ti1 0.24953 0.12344 0.74674 1.00000 0.00346 Ti2 0.46960 0.05336 0.25244 0.50000 0.00270 Ti3 0.00000 0.12640 0.25000 1.00000 0.00302 O1 0.30569 0.12679 0.27877 1.00000 0.02260 O2 0.47061 0.13387 0.10057 1.00000 0.01540 O3 0.20838 0.08524 0.57122 1.00000 0.01610 O4 0.39869 0.16114 0.72062 1.00000 0.01740 O5 0.70759 0.17321 0.58342 1.00000 0.02080 O6 0.00327 0.12171 0.41889 1.00000 0.01720 O7 0.11190 0.05400 0.79053 1.00000 0.02130