data_global _chemical_name_mineral 'Fersmanite' loop_ _publ_author_name 'Sokolova E V' 'Hawthorne F C' 'Khomyakov A P' _journal_name_full 'The Canadian Mineralogist' _journal_volume 40 _journal_year 2002 _journal_page_first 1421 _journal_page_last 1428 _publ_section_title ; The crystal chemistry of fersmanite, Ca4(Na,Ca)4(Ti,Nb)4(Si2O7)2O8F3 ; _database_code_amcsd 0005791 _chemical_formula_sum '(Ti2.39 Nb1.61) Ca5.49 Fe.03 Mn.03 Na2.37 Sr.08 Si4 O22 F3' _cell_length_a 10.183 _cell_length_b 10.183 _cell_length_c 20.396 _cell_angle_alpha 90 _cell_angle_beta 97.19 _cell_angle_gamma 90 _cell_volume 2098.302 _exptl_crystal_density_diffrn 3.388 _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 _atom_site_occupancy _atom_site_U_iso_or_equiv Ti-M1 0.10817 0.56293 0.18725 0.59500 0.01490 Nb-M1 0.10817 0.56293 0.18725 0.40500 0.01490 Ti-M2 0.14013 0.81125 0.31258 0.60000 0.01450 Nb-M2 0.14013 0.81125 0.31258 0.40000 0.01450 Ca-A1 0.33102 1.06505 0.06387 0.98500 0.01920 Fe-A1 0.33102 1.06505 0.06387 0.00700 0.01920 Mn-A1 0.33102 1.06505 0.06387 0.00800 0.01920 Ca-A2 0.07673 0.81020 0.06675 0.98500 0.01940 Fe-A2 0.07673 0.81020 0.06675 0.00800 0.01940 Mn-A2 0.07673 0.81020 0.06675 0.00700 0.01940 Na-A3 0.38457 0.55893 0.30528 0.58000 0.02390 Ca-A3 0.38457 0.55893 0.30528 0.40000 0.02390 Sr-A3 0.38457 0.55893 0.30528 0.02000 0.02390 Na-A4 0.35750 0.81652 0.19449 0.60500 0.02300 Ca-A4 0.35750 0.81652 0.19449 0.37500 0.02300 Sr-A4 0.35750 0.81652 0.19449 0.02000 0.02300 Si1 -0.06952 0.70163 -0.08346 1.00000 0.01410 Si2 0.15357 0.92428 -0.08300 1.00000 0.01450 O1 -0.21050 0.75880 -0.11832 1.00000 0.02330 O2 -0.02130 0.56860 -0.11832 1.00000 0.02310 O3 -0.06220 0.68910 -0.00553 1.00000 0.02450 O4 0.03660 0.81300 -0.10396 1.00000 0.02870 O5 0.08780 1.05670 -0.11826 1.00000 0.02380 O6 0.18490 0.93650 -0.00537 1.00000 0.02830 O7 0.27730 0.86750 -0.11807 1.00000 0.02420 O8 0.25860 0.93710 0.28388 1.00000 0.01900 O9 0.19150 0.68720 0.24989 1.00000 0.01880 O10 0.02640 0.68690 0.35313 1.00000 0.01660 O11 0.00000 0.49630 0.25000 1.00000 0.01840 O12 0.00000 0.87870 0.25000 1.00000 0.02040 F1 0.22130 0.93850 0.13101 1.00000 0.02170 F2 0.50000 0.68760 0.25000 1.00000 0.02660 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 Ti-M1 0.01410 0.01460 0.01600 -0.00003 0.00143 -0.00018 Nb-M1 0.01410 0.01460 0.01600 -0.00003 0.00143 -0.00018 Ti-M2 0.01330 0.01470 0.01520 -0.00001 0.00043 -0.00040 Nb-M2 0.01330 0.01470 0.01520 -0.00001 0.00043 -0.00040 Ca-A1 0.01990 0.02100 0.01660 -0.00620 0.00110 0.00020 Fe-A1 0.01990 0.02100 0.01660 -0.00620 0.00110 0.00020 Mn-A1 0.01990 0.02100 0.01660 -0.00620 0.00110 0.00020 Ca-A2 0.01990 0.02070 0.01710 -0.00670 0.00090 -0.00030 Fe-A2 0.01990 0.02070 0.01710 -0.00670 0.00090 -0.00030 Mn-A2 0.01990 0.02070 0.01710 -0.00670 0.00090 -0.00030 Na-A3 0.02400 0.02360 0.02430 -0.00250 0.00450 0.00210 Ca-A3 0.02400 0.02360 0.02430 -0.00250 0.00450 0.00210 Sr-A3 0.02400 0.02360 0.02430 -0.00250 0.00450 0.00210 Na-A4 0.02120 0.02320 0.02360 0.00270 -0.00060 0.00230 Ca-A4 0.02120 0.02320 0.02360 0.00270 -0.00060 0.00230 Sr-A4 0.02120 0.02320 0.02360 0.00270 -0.00060 0.00230 Si1 0.01320 0.01460 0.01390 0.00000 -0.00080 -0.00220 Si2 0.01430 0.01480 0.01470 0.00030 0.00260 0.00220 O1 0.01950 0.02560 0.02350 0.00640 -0.00200 -0.00420 O2 0.02510 0.02050 0.02230 0.00510 -0.00210 -0.00560 O3 0.02940 0.02770 0.01610 -0.00780 0.00130 -0.00040 O4 0.02750 0.02560 0.03270 -0.01400 0.00300 0.00200 O5 0.02890 0.02090 0.02300 0.00740 0.00920 0.00490 O6 0.03210 0.03640 0.01600 -0.01000 0.00090 -0.00030 O7 0.02220 0.02900 0.02240 0.00590 0.00660 0.00900 O8 0.01880 0.01870 0.01920 -0.00300 0.00170 0.00110 O9 0.01980 0.01960 0.01690 -0.00220 0.00210 -0.00420 O10 0.01590 0.01470 0.01930 -0.00030 0.00220 -0.00140 O11 0.01850 0.02060 0.01600 0.00000 0.00260 0.00000 O12 0.02150 0.01750 0.02100 0.00000 -0.00220 0.00000 F1 0.02250 0.02380 0.01840 -0.00320 0.00180 -0.00080 F2 0.02600 0.02330 0.03000 0.00000 0.00190 0.00000