data_global _chemical_name_mineral 'Jakobssonite' loop_ _publ_author_name 'Hemon A' 'Courbion G' _journal_name_full 'Acta Crystallographica, Section C' _journal_volume 47 _journal_year 1991 _journal_page_first 1302 _journal_page_last 1303 _publ_section_title ; Refinement of the room-temperature structure of alpha-CaAlF5 _cod_database_code 1000300 ; _database_code_amcsd 0010259 _chemical_formula_sum 'Ca Al F5' _cell_length_a 8.712 _cell_length_b 6.317 _cell_length_c 7.349 _cell_angle_alpha 90 _cell_angle_beta 115.04 _cell_angle_gamma 90 _cell_volume 366.430 _exptl_crystal_density_diffrn 2.937 _symmetry_space_group_name_H-M 'C 1 2/c 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,1/2+z' '1/2+x,1/2-y,1/2+z' '-x,y,1/2-z' '1/2-x,1/2+y,1/2-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 0.00000 0.54240 0.25000 Al 0.00000 0.00000 0.00000 F1 0.00000 0.94220 0.25000 F2 0.01140 0.71690 0.97370 F3 0.77890 0.98220 0.88700 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 0.00740 0.00770 0.00680 0.00000 0.00310 0.00000 Al 0.00680 0.00590 0.00580 -0.00020 0.00290 0.00010 F1 0.02070 0.01100 0.00850 0.00000 0.00890 0.00000 F2 0.02230 0.00660 0.01140 0.00060 0.00980 -0.00060 F3 0.00700 0.02430 0.01910 -0.00110 0.00290 0.00000