data_global _chemical_name_mineral 'Fedorite' loop_ _publ_author_name 'Mitchell R H' 'Burns P C' _journal_name_full 'The Canadian Mineralogist' _journal_volume 39 _journal_year 2001 _journal_page_first 769 _journal_page_last 777 _publ_section_title ; The structure of fedorite: A re-appraisal ; _database_code_amcsd 0005719 _chemical_compound_source 'Turiy complex, Kola Peninsula, Russia' _chemical_formula_sum 'Ca4.03 Na4.51 Si16 O41.7 F2 K.8 H7.4' _cell_length_a 9.6300 _cell_length_b 9.6392 _cell_length_c 12.6118 _cell_angle_alpha 102.422 _cell_angle_beta 96.227 _cell_angle_gamma 119.888 _cell_volume 958.542 _exptl_crystal_density_diffrn 2.527 _symmetry_space_group_name_H-M 'P -1' loop_ _space_group_symop_operation_xyz 'x,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 Ca1 0.00000 0.00000 -0.50000 0.05000 0.01510 Na1 0.00000 0.00000 -0.50000 0.95000 0.01510 Ca2 0.42190 0.28420 -0.49070 0.51000 0.01450 Na2 0.42190 0.28420 -0.49070 0.49000 0.01450 Ca3 0.71140 0.14770 -0.49930 0.79000 0.01250 Na3 0.71140 0.14770 -0.49930 0.21000 0.01250 Ca4 0.14890 -0.56670 -0.48450 0.69000 0.01310 Na4 0.14890 -0.56670 -0.48450 0.31000 0.01310 Si1 0.28400 -0.39750 -0.13070 1.00000 0.01140 Si2 0.13930 -0.25730 -0.27080 1.00000 0.01160 Si3 0.76790 0.49670 -0.27360 1.00000 0.01170 Si4 0.26400 0.10920 -0.27180 1.00000 0.01260 Si5 0.02050 0.24220 -0.26850 1.00000 0.01180 Si6 0.39020 -0.26340 -0.86260 1.00000 0.01120 Si7 0.65190 -0.00400 -0.27100 1.00000 0.01170 Si8 0.52780 -0.37310 -0.26810 1.00000 0.01230 O1 0.70430 0.38620 -0.40100 1.00000 0.02040 O2 0.13230 -0.32900 -0.39720 1.00000 0.01970 O3 0.27940 0.08320 -0.39660 1.00000 0.02270 O4 0.42070 -0.47260 -0.39310 1.00000 0.03010 O5 -0.01490 -0.75120 -0.39180 1.00000 0.02530 O6 0.57130 -0.04270 -0.39760 1.00000 0.02200 O7 0.85240 0.12110 -0.23420 1.00000 0.01830 O8 0.67590 0.59500 -0.23800 1.00000 0.01780 O9 0.19390 -0.06140 -0.23500 1.00000 0.01670 O10 0.62420 -0.17040 -0.24160 1.00000 0.02030 O11 0.43810 0.25040 -0.17840 1.00000 0.01540 O12 0.58430 0.08000 -0.18270 1.00000 0.01690 O13 0.42620 -0.41820 -0.17350 1.00000 0.02170 O14 0.26510 -0.26550 -0.18110 1.00000 0.01920 O15 -0.03880 -0.35130 -0.24120 1.00000 0.01910 O16 0.11140 0.42260 -0.17180 1.00000 0.01970 O17 0.13240 0.16330 -0.25000 1.00000 0.02140 O18 0.75250 0.39240 -0.18540 1.00000 0.01910 O19 0.33390 -0.32760 0.00350 1.00000 0.02640 F1 -0.15920 -0.20460 -0.41710 1.00000 0.02810 NaA1 -0.08200 -0.10330 -0.21280 0.77000 0.03020 KA1a -0.05550 -0.07180 -0.13590 0.15000 0.08530 KA2 0.67050 -0.01820 0.00020 0.25000 0.07270 Wat1 0.98260 0.31810 0.00380 0.69000 0.04850 Wat2 0.70090 -0.32740 0.00150 0.66000 0.07360 Wat3 0.00000 0.00000 0.00000 1.00000 0.13170