data_global _chemical_name_mineral 'Cascandite' loop_ _publ_author_name 'Mellini M' 'Merlino S' _journal_name_full 'American Mineralogist' _journal_volume 67 _journal_year 1982 _journal_page_first 604 _journal_page_last 609 _publ_section_title ; The crystal structure of cascandite, CaScSi3O8(OH) ; _database_code_amcsd 0000868 _chemical_formula_sum 'Ca Sc Si3 O9 H2' _cell_length_a 9.791 _cell_length_b 10.420 _cell_length_c 7.076 _cell_angle_alpha 98.91 _cell_angle_beta 102.63 _cell_angle_gamma 84.17 _cell_volume 694.221 _exptl_crystal_density_diffrn 3.017 _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 Ca 0.00270 0.66290 0.91280 Sc -0.00190 0.64210 0.40620 Si1 0.21630 0.04020 0.08860 Si2 0.21020 0.06660 0.52290 Si3 0.20550 0.83660 0.73990 O1 0.11600 0.44900 0.87290 O2 0.11760 0.44620 0.42030 O3 0.12790 0.69300 0.24160 O4 0.12950 0.15680 -0.02620 O5 0.14790 0.20060 0.62910 O6 0.11130 0.71390 0.67360 O7 0.15710 0.05380 0.28710 O8 0.15070 0.94580 0.59400 O-H9 0.18150 0.89810 0.96010 H 0.13000 0.18000 0.86000 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 Ca 0.01703 0.01282 0.00853 0.00149 0.00429 0.00356 Sc 0.00460 0.00694 0.00237 -0.00198 0.00000 0.00142 Si1 0.00874 0.01068 0.00640 -0.00050 0.00132 0.00285 Si2 0.00828 0.00962 0.00616 -0.00099 0.00099 0.00356 Si3 0.00920 0.00962 0.00664 -0.00297 0.00066 0.00214 O1 0.00874 0.01389 0.00995 -0.00198 0.00033 0.00356 O2 0.00828 0.01336 0.00948 -0.00149 0.00066 0.00285 O3 0.01104 0.02030 0.01114 -0.00297 0.00099 0.00463 O4 0.02117 0.01336 0.01232 0.00496 0.00528 0.00676 O5 0.01841 0.01175 0.01161 0.00099 0.00495 0.00107 O6 0.01196 0.01282 0.01019 -0.00446 -0.00066 0.00285 O7 0.01058 0.02030 0.00853 -0.00099 0.00198 0.00356 O8 0.01518 0.01442 0.01564 -0.00446 0.00165 0.00783 O-H9 0.01657 0.01549 0.00877 -0.00545 0.00297 0.00036