data_global _amcsd_formula_title 'Cd3[Si3O9]' loop_ _publ_author_name 'Weil M' _journal_name_full 'Acta Crystallographica, Section E' _journal_volume 61 _journal_year 2005 _journal_page_first i102 _journal_page_last i104 _publ_section_title ; Parawollastonite-type Cd3[Si3O9] ; _database_code_amcsd 0010446 _chemical_formula_sum 'Cd Si O3' _cell_length_a 6.9463 _cell_length_b 7.2563 _cell_length_c 15.0697 _cell_angle_alpha 90 _cell_angle_beta 94.791 _cell_angle_gamma 90 _cell_volume 756.926 _exptl_crystal_density_diffrn 4.962 _symmetry_space_group_name_H-M 'P 1 21/c 1' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2-y,1/2+z' '-x,1/2+y,1/2-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 Cd1 0.01235 0.37607 0.24850 0.00866 Cd2 0.24957 0.62788 0.09867 0.00993 Cd3 0.25370 0.11992 0.10152 0.00989 Si1 0.23852 0.16124 0.41008 0.00760 Si2 0.23940 0.59016 0.41056 0.00734 Si3 0.54611 0.37667 0.19864 0.00723 O1 0.04310 0.12320 0.34626 0.01030 O2 0.04280 0.63050 0.34907 0.01090 O3 0.22590 0.37990 0.01320 0.01310 O4 0.23140 0.62890 0.51484 0.01320 O5 0.29770 0.37608 0.40041 0.01370 O6 0.31730 0.37450 0.20452 0.01060 O7 0.41670 0.05510 0.36594 0.01210 O8 0.58420 0.19820 0.13334 0.01200 O9 0.69540 0.37590 0.28588 0.01000 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 Cd1 0.00874 0.00846 0.00886 -0.00002 0.00115 0.00004 Cd2 0.01053 0.00889 0.01051 0.00156 0.00171 0.00156 Cd3 0.00982 0.00962 0.01035 -0.00154 0.00142 -0.00174 Si1 0.00800 0.00770 0.00700 0.00052 -0.00030 -0.00020 Si2 0.00820 0.00730 0.00640 -0.00049 -0.00050 -0.00004 Si3 0.00640 0.00770 0.00750 -0.00001 0.00000 -0.00018 O1 0.00890 0.01370 0.00840 -0.00080 0.00050 -0.00090 O2 0.00900 0.01410 0.00930 -0.00120 0.00000 0.00200 O3 0.02020 0.01250 0.00670 0.00060 0.00100 -0.00110 O4 0.02350 0.01070 0.00530 -0.00030 0.00120 -0.00070 O5 0.01820 0.00670 0.01650 0.00050 0.00440 0.00000 O6 0.00580 0.01620 0.00990 -0.00090 0.00040 -0.00080 O7 0.01100 0.01000 0.01500 0.00200 -0.00080 -0.00440 O8 0.01050 0.01040 0.01490 0.00170 0.00010 -0.00470 O9 0.00770 0.01470 0.00740 0.00120 -0.00180 0.00000