data_global _chemical_name_mineral 'Zirconolite' loop_ _publ_author_name 'Grey I E' 'Mumme W G' 'Ness T J' 'Roth R S' 'Smith K L' _journal_name_full 'Journal of Solid State Chemistry' _journal_volume 174 _journal_year 2003 _journal_page_first 285 _journal_page_last 295 _publ_section_title ; Structural relations between weberite and zirconolite polytypes - refinements of doped 3T and 4M Ca2Ta2O7 and 3T CaZrTi2O7 Sample: T = 123 K Note: polytype Zirconolite-3T ; _database_code_amcsd 0014037 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Ca1.538 Th.302 Zr2.6 Ti2.6 Al.96 O14' _cell_length_a 7.228 _cell_length_b 7.228 _cell_length_c 16.805 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 760.336 _exptl_crystal_density_diffrn 4.870 _symmetry_space_group_name_H-M 'P 31 2 1' loop_ _space_group_symop_operation_xyz 'x,y,z' 'y,x,-z' '-y,x-y,1/3+z' '-x,-x+y,1/3-z' '-x+y,-x,2/3+z' 'x-y,-y,2/3-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 CaM1 0.83250 0.00000 0.33333 0.84000 0.00710 ThM1 0.83250 0.00000 0.33333 0.04000 0.00710 ZrM1 0.83250 0.00000 0.33333 0.12000 0.00710 CaM2 0.33420 0.00000 0.33333 0.61800 0.00960 ThM2 0.33420 0.00000 0.33333 0.26200 0.00960 ZrM2 0.33420 0.00000 0.33333 0.12000 0.00960 ZrM3 0.16470 0.66330 0.01782 0.96000 0.00710 CaM3 0.16470 0.66330 0.01782 0.04000 0.00710 TiM4 0.32910 0.00000 0.83333 0.44000 0.00630 AlM4 0.32910 0.00000 0.83333 0.44000 0.00630 ZrM4 0.32910 0.00000 0.83333 0.12000 0.00630 TiM5 0.92170 0.05000 0.83190 0.26000 0.01600 ZrM5 0.92170 0.05000 0.83190 0.06000 0.01600 AlM5* 0.91700 0.11000 0.83300 0.18000 0.01600 TiM6 0.49950 0.33230 0.16426 0.82000 0.00850 AlM6 0.49950 0.33230 0.16426 0.08000 0.00850 ZrM6 0.49950 0.33230 0.16426 0.10000 0.00850 O1 0.60000 0.62900 0.14500 1.00000 0.01900 O2 0.00700 0.82800 0.06690 1.00000 0.01200 O3 0.52600 0.30500 0.04690 1.00000 0.00700 O4 0.19200 0.21800 0.14580 1.00000 0.01200 O5 0.52500 0.88900 0.05460 1.00000 0.00900 O6 0.93900 0.30900 0.05480 1.00000 0.00800 O7 0.21100 0.61600 0.13950 1.00000 0.01500