data_global _chemical_name_mineral 'Pseudowollastonite-4A' loop_ _publ_author_name 'Yamanaka T' 'Mori H' _journal_name_full 'Acta Crystallographica, Section B' _journal_volume 37 _journal_year 1981 _journal_page_first 1010 _journal_page_last 1017 _publ_section_title ; The structure and polytypes of alpha-W CaSiO3 (pseudowollastonite) ; _database_code_amcsd 0009742 _chemical_formula_sum 'Ca Si O3' _cell_length_a 6.853 _cell_length_b 11.895 _cell_length_c 19.674 _cell_angle_alpha 90.12 _cell_angle_beta 90.55 _cell_angle_gamma 90.00 _cell_volume 1603.677 _exptl_crystal_density_diffrn 2.887 _symmetry_space_group_name_H-M 'C -1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,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 Ca1 0.50000 0.50000 0.00000 Ca2 0.51150 0.83570 0.00040 Ca3 0.50020 0.49640 0.25010 Ca4 0.50040 0.84360 0.25000 Ca5 0.00060 0.67220 0.25000 Ca6 0.50000 0.50000 0.50000 Ca7 0.48860 0.83570 0.49950 Si1 0.20660 0.53870 0.12490 Si2 0.20210 0.79750 0.12220 Si3 0.59260 0.67020 0.12780 Si4 0.40680 0.67010 0.37200 Si5 0.79330 0.53870 0.37490 Si6 0.79830 0.79720 0.37780 O1 0.15840 0.48530 0.05230 O2 0.15330 0.84480 0.04790 O3 0.70010 0.67040 0.05620 O4 0.15540 0.48690 0.19680 O5 0.14510 0.85050 0.19270 O6 0.69070 0.67120 0.20160 O7 0.30940 0.67120 0.29810 O8 0.84350 0.48730 0.30300 O9 0.85440 0.84940 0.30670 O10 0.30020 0.67080 0.44200 O11 0.84260 0.48550 0.44600 O12 0.84780 0.84580 0.45120 O13 0.11170 0.66690 0.12350 O14 0.44800 0.55840 0.12610 O15 0.44280 0.77970 0.12540 O16 0.55380 0.55800 0.37410 O17 0.55660 0.78040 0.37480 O18 0.88980 0.66760 0.37570 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 0.01618 0.01018 0.00902 0.00198 0.00082 0.00190 Ca2 0.01140 0.00953 0.00686 -0.00206 -0.00089 -0.00071 Ca3 0.01061 0.01039 0.00706 -0.00087 0.00007 0.00000 Ca4 0.01304 0.00509 0.00725 0.00037 0.00157 -0.00083 Ca5 0.00818 0.01340 0.00725 0.00050 -0.00068 0.00024 Ca6 0.01211 0.01154 0.00686 -0.00401 0.00102 -0.00130 Ca7 0.00854 0.00996 0.00510 0.00306 0.00068 -0.00024 Si1 0.00664 0.00717 0.00431 -0.00111 -0.00102 0.00024 Si2 0.00847 0.00760 0.00627 0.00070 -0.00014 -0.00083 Si3 0.00671 0.00846 0.00333 -0.00041 0.00055 -0.00036 Si4 0.00892 0.00509 0.00451 0.00194 -0.00075 0.00142 Si5 0.00849 0.00581 0.00706 -0.00173 -0.00014 -0.00178 Si6 0.00702 0.00745 0.00647 0.00103 -0.00014 -0.00036 O1 0.01218 0.01563 0.00922 -0.00285 0.00178 0.00533 O2 0.01287 0.01369 0.00647 -0.00128 -0.00389 0.00024 O3 0.01178 0.00824 0.00157 0.00136 -0.00055 0.00024 O4 0.01511 0.01512 0.00902 0.00500 -0.00027 0.00190 O5 0.01675 0.00652 0.00667 -0.00231 0.00260 -0.00012 O6 0.02772 0.01484 0.00412 0.00396 0.00492 -0.00593 O7 0.01570 0.01849 0.00431 0.00413 0.00341 -0.00616 O8 0.01996 0.01305 0.00961 0.00281 0.00157 0.00083 O9 0.01658 0.01154 0.01098 -0.00322 0.00075 -0.00166 O10 0.01068 0.01878 0.00216 -0.00624 -0.00191 -0.00083 O11 0.01118 0.00702 0.00725 0.00260 -0.00143 -0.00296 O12 0.01268 0.01692 0.00902 -0.00050 -0.00232 0.00605 O13 0.00930 0.00330 0.01255 -0.00128 0.00178 -0.00130 O14 0.00728 0.00831 0.01314 -0.00169 -0.00027 0.00024 O15 0.01192 0.00652 0.01020 -0.00012 -0.00437 -0.00296 O16 0.00640 0.00674 0.01686 0.00041 -0.00075 -0.00012 O17 0.00535 0.00710 0.01333 0.00145 0.00014 -0.00071 O18 0.00928 0.01075 0.01255 0.00033 0.00048 -0.00213