data_global _amcsd_formula_title 'Ca.721Nd.494Zr.772Ti1.997O7' loop_ _publ_author_name 'Coelho A A' 'Cheary R W' 'Smith K L' _journal_name_full 'Journal of Solid State Chemistry' _journal_volume 129 _journal_year 1997 _journal_page_first 346 _journal_page_last 359 _publ_section_title ; Analysis and structural determination of Nd-substituted zirconolite-4M ; _database_code_amcsd 0013921 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Ca2.55 Nd1.91 Zr3.22 Ti7.28 O28' _cell_length_a 12.522 _cell_length_b 7.222 _cell_length_c 22.987 _cell_angle_alpha 90 _cell_angle_beta 84.791 _cell_angle_gamma 90 _cell_volume 2070.219 _exptl_crystal_density_diffrn 4.710 _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 CaP1 0.00000 0.12460 0.25000 0.41000 NdP1 0.00000 0.12460 0.25000 0.09000 CaP2 0.75290 0.87340 0.25080 0.69000 NdP2 0.75290 0.87340 0.25080 0.30000 ZrP 0.00000 0.62870 0.25000 0.26000 TiP 0.00000 0.62870 0.25000 0.24000 NdZ 0.87510 0.37770 0.49310 0.61000 CaZ 0.87510 0.37770 0.49310 0.38000 Zr 0.87380 0.87650 0.49890 0.92000 Ti 0.87380 0.87650 0.49890 0.08000 Ti11 0.06400 0.88420 0.37860 0.82000 Zr11 0.06400 0.88420 0.37860 0.18000 Ti12 0.78380 0.13590 0.37970 0.40000 Zr12 0.78380 0.13590 0.37970 0.10000 Ti11a 0.43900 0.11580 0.62860 0.82000 Zr11a 0.43900 0.11580 0.62860 0.18000 Ti12a 0.15880 0.86410 0.62970 0.40000 Zr12a 0.15880 0.86410 0.62970 0.10000 Ti3 0.80320 0.62440 0.37640 1.00000 O11 0.00830 0.12100 0.36250 1.00000 O12 0.80400 0.11260 0.45390 1.00000 O13 0.06190 0.90670 0.45960 1.00000 O14 0.90590 0.42400 0.39340 1.00000 O15 0.06390 0.83500 0.29010 1.00000 O16 0.75920 0.61640 0.45870 1.00000 O17 0.90950 0.81800 0.38900 1.00000 O11a 0.38330 0.87900 0.61250 1.00000 O12a 0.17900 0.88740 0.70390 1.00000 O13a 0.43690 0.09330 0.70960 1.00000 O14a 0.28090 0.57600 0.64340 1.00000 O15a 0.43890 0.16500 0.54010 1.00000 O16a 0.13420 0.38360 0.70870 1.00000 O17a 0.28450 0.18200 0.63900 1.00000