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 0005720 _chemical_compound_source 'Little Murun complex, Sakha, Russia' _chemical_formula_sum 'Ca4.49 Na3.79 Si16 O41.46 F2 K.78 H6.92' _cell_length_a 9.6450 _cell_length_b 9.6498 _cell_length_c 12.6165 _cell_angle_alpha 102.427 _cell_angle_beta 96.247 _cell_angle_gamma 119.894 _cell_volume 961.241 _exptl_crystal_density_diffrn 2.514 _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 0.23000 0.01500 Na1 0.00000 0.00000 -0.50000 0.77000 0.01500 Ca2 0.42200 0.28430 -0.49040 0.57000 0.01300 Na2 0.42200 0.28430 -0.49040 0.43000 0.01300 Ca3 0.71140 0.14780 -0.49960 0.82000 0.01170 Na3 0.71140 0.14780 -0.49960 0.18000 0.01170 Ca4 0.14900 -0.56650 -0.48410 0.74000 0.01260 Na4 0.14900 -0.56650 -0.48410 0.26000 0.01260 Si1 0.28470 -0.39710 -0.13050 1.00000 0.01020 Si2 0.13900 -0.25730 -0.27040 1.00000 0.01010 Si3 0.76810 0.49690 -0.27330 1.00000 0.01070 Si4 0.26330 0.10900 -0.27110 1.00000 0.01140 Si5 0.02020 0.24180 -0.26780 1.00000 0.01060 Si6 0.39070 -0.26290 -0.86280 1.00000 0.00970 Si7 0.65200 -0.00400 -0.27100 1.00000 0.01040 Si8 0.52850 -0.37240 -0.26770 1.00000 0.01090 O1 0.70260 0.38560 -0.40110 1.00000 0.01930 O2 0.13100 -0.32950 -0.39840 1.00000 0.01820 O3 0.27880 0.08290 -0.39610 1.00000 0.02190 O4 0.42090 -0.47240 -0.39240 1.00000 0.02870 O5 -0.01490 -0.75270 -0.39170 1.00000 0.02520 O6 0.57120 -0.04340 -0.39860 1.00000 0.01910 O7 0.85230 0.12150 -0.23370 1.00000 0.01560 O8 0.67630 0.59570 -0.23790 1.00000 0.01790 O9 0.19320 -0.06200 -0.23490 1.00000 0.01490 O10 0.62400 -0.17040 -0.24180 1.00000 0.01860 O11 0.43740 0.25030 -0.17790 1.00000 0.01530 O12 0.58250 0.07960 -0.18320 1.00000 0.01460 O13 0.42690 -0.41760 -0.17290 1.00000 0.02020 O14 0.26620 -0.26660 -0.18170 1.00000 0.01560 O15 -0.03920 -0.35270 -0.24140 1.00000 0.01590 O16 0.11200 0.42400 -0.17130 1.00000 0.01660 O17 0.13180 0.16290 -0.24900 1.00000 0.02100 O18 0.75100 0.39190 -0.18510 1.00000 0.01620 O19 0.33400 -0.32690 0.00290 1.00000 0.02600 F1 -0.15990 -0.20600 -0.41900 1.00000 0.02630 NaA1 -0.08140 -0.10220 -0.20830 0.64000 0.02910 KA1a -0.05760 -0.07450 -0.14810 0.16000 0.03400 KA2 0.82430 0.03240 -0.00170 0.05000 0.03000 KA2a 0.67010 -0.01790 -0.00610 0.18000 0.08630 Wat1 0.98450 0.33040 0.00370 0.63000 0.06890 Wat2 0.71240 -0.32030 0.00150 0.60000 0.11380 Wat3 0.00000 0.00000 0.00000 1.00000 0.33210