data_global _chemical_name_mineral 'Surkhobite' loop_ _publ_author_name 'Rozenberg K A' 'Rastsvetaeva R K' 'Verin I A' _journal_name_full 'Crystallography Reports' _journal_volume 48 _journal_year 2003 _journal_page_first 384 _journal_page_last 389 _publ_section_title ; Crystal structure of surkhobite - new mineral from the family of titanosilicate micas ; _database_code_amcsd 0012384 _chemical_compound_source 'Darai-Piez alkali massif, central Tajikistan' _chemical_formula_sum 'Na2.2 Ca2.4 K.7 Ba3.3 Mn7.4 Fe8 Ti6.4 Zr.8 Nb.8 Si16 O68 F8 H4' _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 3.924 _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 Na1 0.00000 0.52300 0.50000 0.80000 0.03400 Ca1 0.00000 0.52300 0.50000 0.20000 0.03400 Na2 0.00000 0.02300 0.50000 0.80000 0.03100 Ca2 0.00000 0.02300 0.50000 0.20000 0.03100 Ca 0.25030 0.77600 -0.00060 1.00000 0.02540 K 0.00000 0.56580 0.00000 0.70000 0.03840 Ba 0.00000 0.56580 0.00000 0.30000 0.03840 Ba1 0.00000 0.02650 0.00000 1.00000 0.01460 Ba2 0.75010 0.77250 0.50050 1.00000 0.03600 Mn1 0.87420 0.02440 0.25440 1.00000 0.01330 Mn2 0.87690 0.52480 0.25590 1.00000 0.01320 Mn3 0.12250 0.40000 0.25030 0.70000 0.01480 Na3 0.12250 0.40000 0.25030 0.30000 0.01480 Mn4 0.12290 0.65120 0.24970 1.00000 0.01480 Fe1 0.87510 0.27370 0.24420 1.00000 0.01190 Fe2 0.87450 0.77710 0.24440 1.00000 0.01200 Fe3 0.12490 0.90430 0.24710 1.00000 0.01620 Fe4 0.12380 0.15120 0.24780 1.00000 0.01160 Ti1 0.73330 0.04270 0.39970 1.00000 0.02840 Ti2 0.73300 0.54460 0.39810 1.00000 0.02160 Ti3 0.01670 0.25700 0.10090 0.60000 0.01620 Zr3 0.01670 0.25700 0.10090 0.40000 0.01620 Ti4 0.01600 0.79600 0.10050 0.60000 0.01750 Nb4 0.01600 0.79600 0.10050 0.40000 0.01750 Si1 0.97930 0.16470 0.38060 1.00000 0.01180 Si2 0.98100 0.66600 0.38020 1.00000 0.01340 Si3 0.25740 0.41870 0.11950 1.00000 0.01150 Si4 0.28520 0.91810 0.11950 1.00000 0.00970 Si5 0.28190 0.13500 0.11990 1.00000 0.01280 Si6 0.25530 0.63490 0.11880 1.00000 0.01200 Si7 0.97960 0.38380 0.38100 1.00000 0.01440 Si8 0.97930 0.88490 0.37970 1.00000 0.01600 O1 0.96930 0.39240 0.30620 1.00000 0.02400 O2 0.27890 0.40540 0.19810 1.00000 0.01300 O3 0.96310 0.15430 0.30420 1.00000 0.01600 O4 0.27800 0.64870 0.19770 1.00000 0.01300 O5 0.28880 0.14950 0.19880 1.00000 0.01300 O6 0.14040 0.90090 0.08680 1.00000 0.00500 O7 0.38870 0.40060 0.08430 1.00000 0.00600 O8 0.96380 0.65650 0.30250 1.00000 0.01300 O9 0.28870 0.90440 0.19790 1.00000 0.01300 O10 0.96220 0.89720 0.30350 1.00000 0.01700 O11 0.37860 0.20450 0.08420 1.00000 0.00800 O12 0.71930 0.02600 0.31430 1.00000 0.03000 O13 0.02900 0.78850 0.18700 1.00000 0.01400 O14 0.14920 0.70430 0.08670 1.00000 0.00900 O15 0.02710 0.26290 0.18920 1.00000 0.01500 O16 0.72040 0.52200 0.31270 1.00000 0.03000 O17 0.32480 0.02140 0.10160 1.00000 0.00500 O18 0.86200 0.64300 0.41220 1.00000 0.04800 O19 0.60360 0.94600 0.41240 1.00000 0.05400 O20 0.10680 0.64600 0.41560 1.00000 0.05700 O21 0.86390 0.91300 0.41420 1.00000 0.06500 O22 0.37760 0.84660 0.08780 1.00000 0.01100 O23 0.87000 0.11200 0.41630 1.00000 0.08700 O24 0.10810 0.14600 0.41370 1.00000 0.04800 O25 0.60270 0.44700 0.41160 1.00000 0.04800 O26 0.15070 0.34490 0.08600 1.00000 0.01300 O27 0.13900 0.14820 0.08000 1.00000 0.01300 O28 0.87150 0.44100 0.41210 1.00000 0.06200 O29 0.20920 0.52530 0.09950 1.00000 0.01100 O30 0.04080 0.27500 0.39710 1.00000 0.06100 O31 0.04160 0.77400 0.40320 1.00000 0.06000 O32 0.38670 0.64800 0.08940 1.00000 0.01300 O-H1 0.03810 0.52400 0.20760 1.00000 0.02300 O-H2 0.00000 0.24620 0.00000 1.00000 0.01400 O-H3 0.00000 0.80190 0.00000 1.00000 0.00760 F1 0.03490 0.02300 0.20520 1.00000 0.03600 F2 0.21300 0.77780 0.29470 1.00000 0.03200 F3 0.74990 0.00860 0.50080 1.00000 0.02500 F4 0.71020 0.77510 0.29210 1.00000 0.01900