data_global _chemical_name_mineral 'Surkhobite' loop_ _publ_author_name 'Rastsvetaeva R K' 'Eskova E M' 'Dusmatov V D' 'Chukanov N V' 'Schneider F' _journal_name_full 'European Journal of Mineralogy' _journal_volume 20 _journal_year 2008 _journal_page_first 289 _journal_page_last 295 _publ_section_title ; Surkhobite: revalidation and redefinition with the new formula, (Ba,K)2CaNa(Mn,Fe2+,Fe3+)8Ti4(Si2O7)4O4(F,OH,O)6 ; _database_code_amcsd 0007261 _chemical_compound_source 'massif Darai-Pioz, Tajikistan' _chemical_formula_sum 'Ba1.275 K.65 Na1.15 Ca.8 Sr.05 Fe3.91 Mn4.09 Ti3.585 Nb.285 Zr.05 Si8 O35.255 F2.745 H2' _cell_length_a 10.723 _cell_length_b 13.826 _cell_length_c 20.791 _cell_angle_alpha 90 _cell_angle_beta 95.00 _cell_angle_gamma 90 _cell_volume 3070.665 _exptl_crystal_density_diffrn 3.790 _symmetry_space_group_name_H-M 'C 1 2 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' 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 Ba1 0.00000 0.02650 0.00000 0.75000 0.00930 KBa1 0.00000 0.02650 0.00000 0.25000 0.00930 Ba2 0.75080 0.77260 0.50090 0.75000 0.01990 KBa2 0.75080 0.77260 0.50090 0.25000 0.01990 K 0.00000 0.56720 0.00000 0.55000 0.02300 BaK 0.00000 0.56720 0.00000 0.30000 0.02300 Na1 0.00000 0.53010 0.50000 1.00000 0.02700 Na2 0.00000 0.03100 0.50000 1.00000 0.02400 Ca 0.25080 0.77490 0.00060 0.80000 0.01610 NaCa 0.25080 0.77490 0.00060 0.15000 0.01610 SrCa 0.25080 0.77490 0.00060 0.05000 0.01610 Fe1 0.87680 0.52480 0.25570 1.00000 0.01150 Fe2 0.12240 0.65140 0.24780 1.00000 0.01160 Fe3 0.87480 0.77700 0.24390 1.00000 0.01150 Mn,Fe1 0.87440 0.02500 0.25430 0.54500 0.01170 FeMn,Fe1 0.87440 0.02500 0.25430 0.45500 0.01170 Mn,Fe2 0.12310 0.39860 0.24920 0.54500 0.01380 FeMn,Fe2 0.12310 0.39860 0.24920 0.45500 0.01380 Mn1 0.87510 0.27330 0.24410 1.00000 0.01110 Mn2 0.12500 0.90170 0.24580 1.00000 0.01210 Mn3 0.12390 0.15020 0.24670 1.00000 0.00990 Ti1 0.73340 0.04370 0.39980 1.00000 0.01540 Ti2 0.73330 0.54460 0.39850 1.00000 0.01390 Ti3 0.01660 0.25540 0.10080 0.79250 0.00770 NbTi3 0.01660 0.25540 0.10080 0.14250 0.00770 ZrTi3 0.01660 0.25540 0.10080 0.02500 0.00770 Ti4 0.01610 0.79420 0.10070 0.79250 0.01120 NbTi4 0.01610 0.79420 0.10070 0.14250 0.01120 ZrTi4 0.01610 0.79420 0.10070 0.02500 0.01120 Si1 0.97960 0.16550 0.38100 1.00000 0.01210 Si2 0.98220 0.66620 0.38080 1.00000 0.01300 Si3 0.25750 0.41770 0.11940 1.00000 0.00860 Si4 0.28420 0.91700 0.11920 1.00000 0.00810 Si5 0.28360 0.13440 0.12010 1.00000 0.00980 Si6 0.25620 0.63410 0.11910 1.00000 0.01200 Si7 0.98060 0.38370 0.38060 1.00000 0.01170 Si8 0.98110 0.88510 0.37980 1.00000 0.01220 O1 0.96470 0.39140 0.30640 1.00000 0.01300 O2 0.27940 0.40210 0.19740 1.00000 0.00700 O3 0.96380 0.15650 0.30300 1.00000 0.00900 O4 0.27710 0.64410 0.19870 1.00000 0.01300 O5 0.29000 0.14730 0.19700 1.00000 0.01200 O6 0.14030 0.90150 0.08730 1.00000 0.00900 O7 0.38420 0.40070 0.08290 1.00000 0.00500 O8 0.96690 0.65730 0.30080 1.00000 0.01200 O9 0.28800 0.90130 0.19940 1.00000 0.01000 O10 0.96150 0.89560 0.30400 1.00000 0.01900 O11 0.37640 0.20440 0.08430 1.00000 0.00600 O12 0.71950 0.02500 0.31460 1.00000 0.02500 O13 0.02950 0.78940 0.18650 1.00000 0.00500 O14 0.15190 0.70670 0.08770 1.00000 0.00900 O15 0.02750 0.26720 0.19220 1.00000 0.01700 O16 0.72050 0.52300 0.31290 1.00000 0.01400 O17 0.32550 0.02100 0.10130 1.00000 0.00400 O18 0.86320 0.63930 0.41210 1.00000 0.03000 O19 0.60070 0.95250 0.41450 1.00000 0.02600 O20 0.10850 0.65000 0.41320 1.00000 0.02400 O21 0.86170 0.91200 0.41360 1.00000 0.04400 O22 0.38150 0.84580 0.08770 1.00000 0.01300 O23 0.87240 0.10100 0.41400 1.00000 0.03900 O24 0.10920 0.15170 0.41080 1.00000 0.01900 O25 0.60090 0.45110 0.41350 1.00000 0.02200 O26 0.14620 0.34910 0.08510 1.00000 0.00800 O27 0.13930 0.15110 0.08600 1.00000 0.01100 O28 0.86950 0.45080 0.41180 1.00000 0.02600 O29 0.20730 0.52650 0.09910 1.00000 0.01200 O30 0.03600 0.27800 0.39220 1.00000 0.06400 O31 0.04200 0.77690 0.40110 1.00000 0.02400 O32 0.39170 0.64930 0.09010 1.00000 0.00900 O-H1 0.03500 0.52840 0.20920 1.00000 0.01500 O-H2 0.00000 0.25590 0.00000 1.00000 0.01100 O-H3 0.00000 0.80530 0.00000 1.00000 0.00670 F1 0.03210 0.01590 0.20560 0.68620 0.01200 OF1 0.03210 0.01590 0.20560 0.31380 0.01200 F2 0.20970 0.77950 0.29560 0.68620 0.01300 OF2 0.20970 0.77950 0.29560 0.31380 0.01300 F3 0.74020 0.00690 0.50060 0.68620 0.01400 OF3 0.74020 0.00690 0.50060 0.31380 0.01400 F4 0.70870 0.77670 0.29160 0.68620 0.01600 OF4 0.70870 0.77670 0.29160 0.31380 0.01600