data_global _chemical_name_mineral 'Avogadrite' loop_ _publ_author_name 'Brunton G' _journal_name_full 'Acta Crystallographica, Section B' _journal_volume 25 _journal_year 1969 _journal_page_first 2161 _journal_page_last 2162 _publ_section_title ; The crystal structure of KBF4 ; _database_code_amcsd 0009363 _chemical_formula_sum 'K B F4' _cell_length_a 8.6588 _cell_length_b 5.4800 _cell_length_c 7.0299 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 333.570 _exptl_crystal_density_diffrn 2.507 _symmetry_space_group_name_H-M 'P n m a' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2-y,z' '-x,1/2+y,-z' '1/2-x,1/2+y,1/2+z' '1/2+x,1/2-y,1/2-z' '1/2+x,y,1/2-z' '1/2-x,-y,1/2+z' '-x,-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z K 0.18449 0.25000 0.16110 B 0.06260 0.25000 0.68970 F1 0.17890 0.25000 0.55600 F2 -0.08140 0.25000 0.60490 F3 0.07740 0.04400 0.80390 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 0.01405 0.02784 0.02904 0.00000 -0.00043 0.00000 B 0.01443 0.02160 0.02779 0.00000 -0.00278 0.00000 F1 0.04178 0.04366 0.03831 0.00000 0.01542 0.00000 F2 0.02849 0.05857 0.06134 0.00000 -0.02189 0.00000 F3 0.03494 0.02632 0.04131 -0.00024 0.00247 0.00820