data_global _amcsd_formula_title 'KBSi3O8' loop_ _publ_author_name 'Kimata M' _journal_name_full 'Mineralogical Magazine' _journal_volume 57 _journal_year 1993 _journal_page_first 157 _journal_page_last 164 _publ_section_title ; Crystal structure of KBSi3O8 isostructural with danburite ; _database_code_amcsd 0014498 _chemical_formula_sum 'K (B Si3) O8' _cell_length_a 8.683 _cell_length_b 9.253 _cell_length_c 8.272 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 664.604 _exptl_crystal_density_diffrn 2.620 _symmetry_space_group_name_H-M 'P n a m' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,y,1/2-z' '-x,-y,1/2+z' '1/2-x,1/2+y,1/2+z' '1/2+x,1/2-y,1/2-z' '1/2+x,1/2-y,z' '1/2-x,1/2+y,-z' '-x,-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv K 0.40020 0.07600 0.25000 1.00000 0.02166 BT1 0.28180 0.40710 0.42310 0.44100 0.01381 SiT1 0.28180 0.40710 0.42310 0.55900 0.01381 BT2 0.07590 0.19160 -0.06620 0.05900 0.01153 SiT2 0.07590 0.19160 -0.06620 0.94100 0.01153 O1 0.19980 0.06670 -0.02880 1.00000 0.01621 O2 0.15280 0.34570 -0.03730 1.00000 0.01482 O3 0.43020 0.32150 0.05350 1.00000 0.01621 O4 0.48470 0.67960 0.25000 1.00000 0.01267 O5 0.22240 0.38630 0.25000 1.00000 0.01862 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 K 0.02063 0.02082 0.02357 -0.00163 0.00000 0.00000 BT1 0.01451 0.01301 0.01387 0.00163 0.00036 0.00465 SiT1 0.01451 0.01301 0.01387 0.00163 0.00036 0.00465 BT2 0.01260 0.01301 0.00901 0.00122 0.00036 0.00194 SiT2 0.01260 0.01301 0.00901 0.00122 0.00036 0.00194 O1 0.01833 0.00998 0.02011 -0.00326 -0.00400 0.00078 O2 0.01146 0.01908 0.01387 0.00081 -0.00582 -0.00039 O3 0.01795 0.02082 0.00971 0.00000 -0.00255 0.00233 O4 0.00993 0.02039 0.00728 0.00285 0.00000 0.00000 O5 0.00878 0.02386 0.02288 -0.00692 0.00000 0.00000