data_global _amcsd_formula_title 'CaSiO3' loop_ _publ_author_name 'Trojer F J' _journal_name_full 'Zeitschrift fur Kristallographie' _journal_volume 130 _journal_year 1969 _journal_page_first 185 _journal_page_last 206 _publ_section_title ; The crystal structure of a high pressure polymorph of CaSiO3 Note: high-pressure polymorph of wollastonite synthesized at 6.5 GPa, 1300 C ; _database_code_amcsd 0010698 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Ca Si O3' _cell_length_a 6.695 _cell_length_b 9.257 _cell_length_c 6.666 _cell_angle_alpha 86.50 _cell_angle_beta 76.133 _cell_angle_gamma 70.383 _cell_volume 377.724 _exptl_crystal_density_diffrn 3.064 _symmetry_space_group_name_H-M 'P -1' loop_ _space_group_symop_operation_xyz 'x,y,z' '-x,-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Ca1 0.74410 0.00020 0.76230 0.01469 Ca2 0.87890 0.35130 0.58460 0.01583 Ca3 0.24430 0.33560 0.92450 0.01368 Si1 0.36840 0.29510 0.39160 0.01191 Si2 0.75830 0.01620 0.27010 0.01203 Si3 0.72180 0.30090 0.04160 0.01355 O1 0.21500 0.25640 0.26560 0.01963 O2 0.21400 0.40550 0.58430 0.01102 O3 0.55560 0.13590 0.45180 0.01406 O4 0.33910 0.06120 0.87150 0.02001 O5 0.06290 0.09320 0.61400 0.01912 O6 0.86610 0.13860 0.13530 0.01963 O7 0.62820 0.26290 0.85910 0.01925 O8 0.86500 0.40310 0.95400 0.01507 O9 0.51540 0.38530 0.24260 0.01520 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ca1 0.01124 0.02387 0.00615 -0.00650 -0.00161 0.00143 Ca2 0.00896 0.02503 0.01018 -0.00433 -0.00141 0.00000 Ca3 0.00915 0.02464 0.00488 -0.00515 -0.00281 -0.00057 Si1 0.00438 0.02310 0.00488 -0.00271 -0.00060 -0.00229 Si2 0.00915 0.01964 0.00509 -0.00433 -0.00221 -0.00171 Si3 0.00953 0.02426 0.00403 -0.00488 -0.00121 -0.00114 O1 0.00724 0.04235 0.00806 -0.00948 -0.00603 0.00371 O2 0.00343 0.01694 0.00848 0.00000 -0.00020 -0.00257 O3 0.02020 0.02580 0.00827 -0.01544 -0.00482 0.00114 O4 0.01181 0.03696 0.01124 -0.01219 -0.00945 0.00257 O5 0.01277 0.02811 0.01421 -0.00704 0.00663 0.00114 O6 0.01124 0.02849 0.01994 -0.00975 -0.00744 0.00143 O7 0.01048 0.03850 0.00721 -0.01056 -0.00482 -0.00143 O8 0.01086 0.01848 0.00721 -0.00515 -0.00422 0.00000 O9 0.00724 0.03003 0.00467 -0.00569 0.00080 0.00057