data_global _amcsd_formula_title 'K2ScFSi4O10' loop_ _publ_author_name 'Kolitsch U' 'Tillmanns E' _journal_name_full 'European Journal of Mineralogy' _journal_volume 16 _journal_year 2004 _journal_page_first 143 _journal_page_last 149 _publ_section_title ; The structural relation between the new synthetic silicate K2ScFSi4O10 and narsarsukite, Na2(Ti,Fe3+)(O,F)Si4O10 ; _database_code_amcsd 0007029 _chemical_formula_sum 'K2 Sc F Si4 O10' _cell_length_a 11.207 _cell_length_b 11.207 _cell_length_c 8.166 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1025.624 _exptl_crystal_density_diffrn 2.684 _symmetry_space_group_name_H-M 'I 4/m' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,1/2+z' 'y,-x,-z' '1/2+y,1/2-x,1/2-z' '-y,x,z' '1/2-y,1/2+x,1/2+z' 'x,y,-z' '1/2+x,1/2+y,1/2-z' '-x,-y,z' '1/2-x,1/2-y,1/2+z' '-y,x,-z' '1/2-y,1/2+x,1/2-z' 'y,-x,z' '1/2+y,1/2-x,1/2+z' '-x,-y,-z' '1/2-x,1/2-y,1/2-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv K 0.18464 0.18499 0.50000 0.01519 Sc 0.00000 0.00000 0.24475 0.00583 F1 0.00000 0.00000 0.00000 0.02050 F2 0.00000 0.00000 0.50000 0.01210 Si 0.98925 0.31366 0.19159 0.00628 O3 0.94831 0.31741 0.00000 0.01310 O4 0.00111 0.18422 0.26457 0.01234 O5 0.11497 0.38589 0.20654 0.01334 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 0.01582 0.01551 0.01424 0.00037 0.00000 0.00000 Sc 0.00607 0.00607 0.00535 0.00000 0.00000 0.00000 F1 0.02780 0.02780 0.00600 0.00000 0.00000 0.00000 F2 0.01530 0.01530 0.00570 0.00000 0.00000 0.00000 Si 0.00724 0.00542 0.00618 -0.00009 0.00015 -0.00038 O3 0.01150 0.02050 0.00740 -0.00270 0.00000 0.00000 O4 0.01550 0.00620 0.01540 0.00110 -0.00010 0.00150 O5 0.01140 0.01460 0.01400 -0.00590 0.00090 -0.00430