data_global _chemical_name_mineral 'Jarlite' loop_ _publ_author_name 'Hawthorne F C' _journal_name_full 'The Canadian Mineralogist' _journal_volume 21 _journal_year 1983 _journal_page_first 553 _journal_page_last 560 _publ_section_title ; The crystal structure of jarlite ; _database_code_amcsd 0005194 _chemical_formula_sum 'Sr6.01 Na1.99 Al6 Mg O2 F32' _cell_length_a 15.942 _cell_length_b 10.821 _cell_length_c 7.241 _cell_angle_alpha 90 _cell_angle_beta 101.86 _cell_angle_gamma 90 _cell_volume 1222.468 _exptl_crystal_density_diffrn 3.799 _symmetry_space_group_name_H-M 'C 1 2/m 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' '-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 _atom_site_occupancy SrX1 0.00000 0.00000 0.00000 0.91000 NaX1 0.00000 0.00000 0.00000 0.09000 SrX2 0.26010 0.00000 0.12320 0.81000 NaX2 0.26010 0.00000 0.12320 0.19000 SrX3 0.35030 0.19640 0.69660 0.87000 NaX3 0.35030 0.19640 0.69660 0.13000 Al1 0.16400 0.00000 0.54120 1.00000 Al2 0.10730 0.24580 0.79820 1.00000 Na 0.00000 0.50000 0.00000 1.00000 Mg 0.00000 0.50000 0.50000 1.00000 O 0.42900 0.00000 0.70780 1.00000 F1 0.24350 0.00000 0.75620 1.00000 F2 0.09440 0.00000 0.31740 1.00000 F3 0.11610 0.37050 0.96880 1.00000 F4 0.22760 0.11680 0.45390 1.00000 F5 0.21810 0.25940 0.80610 1.00000 F6 0.00340 0.22800 0.21000 1.00000 F7 0.08810 0.36270 0.61210 1.00000 F8 0.09840 0.12160 0.61950 1.00000 F9 0.12740 0.13500 0.99180 1.00000 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 SrX1 0.00493 0.01364 0.00636 0.00000 -0.00448 0.00000 NaX1 0.00493 0.01364 0.00636 0.00000 -0.00448 0.00000 SrX2 0.00987 0.01246 0.00967 0.00000 0.00112 0.00000 NaX2 0.00987 0.01246 0.00967 0.00000 0.00112 0.00000 SrX3 0.00740 0.01542 0.00661 0.00086 -0.00168 0.00000 NaX3 0.00740 0.01542 0.00661 0.00086 -0.00168 0.00000 Al1 0.01233 0.01305 0.00356 0.00000 -0.00168 0.00000 Al2 0.00863 0.01186 0.00509 0.00086 -0.00168 0.00039 Na 0.00740 0.04568 0.00000 0.00000 -0.00280 0.00000 Mg 0.00987 0.01661 0.00305 0.00000 -0.00392 0.00000 O 0.02096 0.00653 -0.00127 0.00000 -0.00672 0.00000 F1 0.01480 0.02847 0.00763 0.00000 -0.01008 0.00000 F2 0.04686 0.03263 0.01297 0.00000 -0.01624 0.00000 F3 0.02343 0.01246 0.00916 0.00000 0.00056 -0.00039 F4 0.01850 0.01958 0.01654 -0.00342 0.00112 0.00777 F5 0.00987 0.02847 0.01145 -0.00855 0.00336 -0.00544 F6 0.00740 0.03025 0.01857 -0.00086 0.00056 -0.00039 F7 0.03206 0.03797 0.01501 0.00342 0.00000 0.01165 F8 0.02713 0.03797 0.01806 0.00257 -0.00224 -0.01437 F9 0.01356 0.02551 0.00890 0.00086 0.00056 0.00622