data_global _chemical_name_mineral 'Sobolevite' loop_ _publ_author_name 'Sokolova E' 'Hawthorne F C' 'Khomyakov A P' _journal_name_full 'The Canadian Mineralogist' _journal_volume 43 _journal_year 2005 _journal_page_first 1527 _journal_page_last 1544 _publ_section_title ; Polyphite and sobolevite: Revision of their crystal structures ; _database_code_amcsd 0006066 _chemical_compound_source 'Khibina-Lovozero alkaline complex, Kola peninsula, Russia' _chemical_formula_sum 'Na13.62 Ca1.63 Sr.03 Mn1.02 Ti2.42 Nb.51 Fe.1 Zr.09 Mg.41 P4 Si4 O33 F3' _cell_length_a 7.0755 _cell_length_b 5.4106 _cell_length_c 40.623 _cell_angle_alpha 90 _cell_angle_beta 93.156 _cell_angle_gamma 90 _cell_volume 1552.800 _exptl_crystal_density_diffrn 3.091 _symmetry_space_group_name_H-M 'P 1 c 1' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,-y,1/2+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 -0.11120 0.35690 -0.21275 1.00000 0.01330 Na2 0.41070 0.30900 -0.07527 1.00000 0.03530 Na3 -0.14080 0.19520 0.20108 1.00000 0.02840 Na4 0.02270 0.51500 0.06698 1.00000 0.02200 Na5 0.68130 0.86430 -0.08480 1.00000 0.01920 Na6 0.32560 0.17640 0.19063 1.00000 0.01900 Na7 0.59090 0.64720 0.21383 1.00000 0.03760 Na8 0.82010 0.65440 0.14646 1.00000 0.01540 Na9 -0.06130 0.33180 -0.06369 1.00000 0.01900 Na10 0.45270 0.84610 -0.01722 1.00000 0.02390 Na11 0.38340 0.86410 -0.15845 1.00000 0.02050 Na12 0.25750 0.00060 0.06354 1.00000 0.02040 NaA1 0.37200 0.36200 -0.20778 0.77000 0.01440 CaA1 0.37200 0.36200 -0.20778 0.20000 0.01440 SrA1 0.37200 0.36200 -0.20778 0.03000 0.01440 NaA2 0.13320 -0.18060 -0.23131 0.39000 0.01540 MnA2 0.13320 -0.18060 -0.23131 0.28000 0.01540 CaA2 0.13320 -0.18060 -0.23131 0.16000 0.01540 NaA3 0.14030 0.32930 -0.14189 0.46000 0.02150 CaA3 0.14030 0.32930 -0.14189 0.27000 0.02150 MnA3 0.14030 0.32930 -0.14189 0.27000 0.02150 TiM1 0.30679 0.65537 0.14054 0.75000 0.00900 NbM1 0.30679 0.65537 0.14054 0.13500 0.00900 Fe3+M1 0.30679 0.65537 0.14054 0.05000 0.00900 ZrM1 0.30679 0.65537 0.14054 0.04500 0.00900 MgM1 0.30679 0.65537 0.14054 0.02000 0.00900 TiM2 -0.03714 0.84831 -0.01221 0.80000 0.00510 NbM2 -0.03714 0.84831 -0.01221 0.13000 0.00510 Fe3+M2 -0.03714 0.84831 -0.01221 0.05000 0.00510 MgM2 -0.03714 0.84831 -0.01221 0.02000 0.00510 TiM3 0.52398 0.52290 0.06679 0.40000 0.01310 MnM3 0.52398 0.52290 0.06679 0.24500 0.01310 MgM3 0.52398 0.52290 0.06679 0.21000 0.01310 NbM3 0.52398 0.52290 0.06679 0.10000 0.01310 ZrM3 0.52398 0.52290 0.06679 0.04500 0.01310 TiM4 -0.25318 0.98260 0.06153 0.47000 0.01490 MnM4 -0.25318 0.98260 0.06153 0.22500 0.01490 MgM4 -0.25318 0.98260 0.06153 0.16000 0.01490 NbM4 -0.25318 0.98260 0.06153 0.14500 0.01490 Ca -0.10012 -0.14020 -0.16378 1.00000 0.01670 P1 0.10530 0.70260 0.21542 1.00000 0.01400 P2 0.16610 0.80180 -0.08850 1.00000 0.01250 P3 -0.38340 0.11100 0.26344 1.00000 0.01850 P4 0.65560 0.38760 -0.13664 1.00000 0.00920 Si1 0.01500 0.14770 0.12600 1.00000 0.00880 Si2 -0.31330 0.34260 -0.00553 1.00000 0.00910 Si3 0.58460 0.16240 0.13313 1.00000 0.01200 Si4 0.25740 0.36070 0.00121 1.00000 0.01210 O1 0.34150 0.65530 0.09629 1.00000 0.02520 O2 0.52620 0.81840 0.03928 0.50000 0.01210 F2 0.52620 0.81840 0.03928 0.50000 0.01210 O3 0.51600 0.40780 0.15191 1.00000 0.01790 O4 0.15912 0.52131 -0.09211 1.00000 0.03510 O5 0.68090 0.29610 -0.09997 1.00000 0.01650 O6 0.49480 0.92190 0.14830 1.00000 0.02250 O7 0.66240 0.66980 -0.13496 1.00000 0.02560 O8 0.46220 0.30990 -0.15261 1.00000 0.02670 O9 0.11370 0.90770 0.14060 1.00000 0.02770 O10 0.36250 0.88320 -0.07250 1.00000 0.02080 O11 0.71120 0.32190 0.03483 1.00000 0.01520 O12 0.56420 0.17730 0.09333 1.00000 0.01940 O13 -0.03060 0.12850 0.08699 1.00000 0.01470 O14 0.00250 0.87180 -0.06568 1.00000 0.01110 O15 0.45830 0.34250 -0.01683 1.00000 0.01710 O16 -0.18870 0.14410 0.14434 1.00000 0.01850 O17 0.14390 0.56650 0.24806 1.00000 0.02850 O18 0.13280 0.92890 -0.12219 1.00000 0.02040 O19 -0.54780 0.21600 0.28499 1.00000 0.02740 O20 0.14130 0.12230 -0.01050 1.00000 0.02770 O21 0.11630 0.40170 0.13761 1.00000 0.03400 O22 0.81120 0.29930 -0.15579 1.00000 0.04700 O23 0.74830 0.67890 0.08908 0.50000 0.01910 F23 0.74830 0.67890 0.08908 0.50000 0.01910 O24 -0.23390 0.09620 -0.02273 1.00000 0.01850 O25 -0.23440 0.58790 -0.02360 1.00000 0.01490 O26 -0.40780 0.19620 0.22924 1.00000 0.03600 O27 0.28670 0.37090 0.04073 1.00000 0.02010 O28 -0.19520 0.20960 0.27935 1.00000 0.03080 O29 0.15130 0.60800 -0.01325 1.00000 0.03090 O30 0.10890 0.98430 0.22244 1.00000 0.02260 O31 -0.08220 0.62670 0.20039 1.00000 0.02170 O32 0.27490 0.63710 0.19382 1.00000 0.02520 O33 -0.06300 0.84810 0.03138 1.00000 0.01460 O34 -0.38790 0.82520 0.26630 1.00000 0.01970 F1 0.13210 0.10010 -0.19090 1.00000 0.02880 F2 0.13530 0.60070 -0.18266 1.00000 0.01400 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 Na1 0.01110 0.01400 0.01460 -0.00240 -0.00190 0.00470 Na2 0.02910 0.04400 0.03320 0.00990 0.00240 -0.01540 Na3 0.02050 0.04400 0.02150 -0.00330 0.00570 0.01980 Na4 0.01070 0.01560 0.04040 0.00040 0.00850 -0.00040 Na5 0.01830 0.02720 0.01180 -0.00070 -0.00240 0.00400 Na6 0.01340 0.03250 0.01120 -0.00380 0.00220 0.00370 Na7 0.01480 0.04800 0.05000 -0.00290 0.00070 -0.01770 Na8 0.01280 0.01670 0.01640 -0.00230 -0.00380 -0.00130 Na9 0.01610 0.01710 0.02430 0.00080 0.00500 0.00350 Na10 0.03450 0.02210 0.01550 -0.00080 0.00540 0.00500 Na11 0.01610 0.02590 0.01970 -0.00060 0.00320 0.00340 Na12 0.02950 0.01200 0.02080 0.00760 0.01110 0.00970 NaA1 0.01610 0.02680 0.00000 -0.00190 -0.00280 -0.00130 CaA1 0.01610 0.02680 0.00000 -0.00190 -0.00280 -0.00130 SrA1 0.01610 0.02680 0.00000 -0.00190 -0.00280 -0.00130 NaA2 0.01330 0.01680 0.01690 -0.00100 0.00800 -0.00280 MnA2 0.01330 0.01680 0.01690 -0.00100 0.00800 -0.00280 CaA2 0.01330 0.01680 0.01690 -0.00100 0.00800 -0.00280 NaA3 0.02470 0.02330 0.01580 -0.00240 -0.00450 -0.00140 CaA3 0.02470 0.02330 0.01580 -0.00240 -0.00450 -0.00140 MnA3 0.02470 0.02330 0.01580 -0.00240 -0.00450 -0.00140 TiM1 0.00790 0.00640 0.01270 -0.00320 0.00020 -0.00230 NbM1 0.00790 0.00640 0.01270 -0.00320 0.00020 -0.00230 Fe3+M1 0.00790 0.00640 0.01270 -0.00320 0.00020 -0.00230 ZrM1 0.00790 0.00640 0.01270 -0.00320 0.00020 -0.00230 MgM1 0.00790 0.00640 0.01270 -0.00320 0.00020 -0.00230 TiM2 0.00610 0.00380 0.00560 0.00340 0.00130 0.00110 NbM2 0.00610 0.00380 0.00560 0.00340 0.00130 0.00110 Fe3+M2 0.00610 0.00380 0.00560 0.00340 0.00130 0.00110 MgM2 0.00610 0.00380 0.00560 0.00340 0.00130 0.00110 TiM3 0.01500 0.01670 0.00780 0.00300 0.00130 0.00190 MnM3 0.01500 0.01670 0.00780 0.00300 0.00130 0.00190 MgM3 0.01500 0.01670 0.00780 0.00300 0.00130 0.00190 NbM3 0.01500 0.01670 0.00780 0.00300 0.00130 0.00190 ZrM3 0.01500 0.01670 0.00780 0.00300 0.00130 0.00190 TiM4 0.00830 0.02380 0.01260 0.00400 0.00040 0.00050 MnM4 0.00830 0.02380 0.01260 0.00400 0.00040 0.00050 MgM4 0.00830 0.02380 0.01260 0.00400 0.00040 0.00050 NbM4 0.00830 0.02380 0.01260 0.00400 0.00040 0.00050 Ca 0.01120 0.01580 0.02340 -0.00130 0.00500 -0.00340 P1 0.01620 0.01900 0.00750 -0.00050 0.00540 0.00170 P2 0.00710 0.01520 0.01480 0.00060 -0.00200 -0.00120 P3 0.01520 0.02160 0.01930 -0.00470 0.00650 -0.00070 P4 0.01140 0.01100 0.00470 0.00470 -0.00420 0.00180 Si1 0.00620 0.00640 0.01330 0.00170 -0.00370 0.00290 Si2 0.00290 0.01290 0.01120 0.00450 -0.00150 -0.00130 Si3 0.01690 0.00910 0.01020 -0.00420 0.00330 0.00240 Si4 0.01290 0.01480 0.00900 -0.00330 0.00490 -0.00240 O1 0.03400 0.01800 0.02400 0.00100 0.00100 -0.00410 O2 0.01100 0.02500 0.00000 0.00240 0.00100 -0.00430 F2 0.01100 0.02500 0.00000 0.00240 0.00100 -0.00430 O3 0.02300 0.01100 0.02000 0.00420 -0.00290 -0.01100 O4 0.04100 0.00700 0.05800 0.00300 0.01100 -0.01000 O5 0.01200 0.03800 0.00000 -0.00770 -0.00420 0.01480 O6 0.02800 0.02400 0.01500 -0.01400 -0.00680 -0.00070 O7 0.03800 0.01600 0.02200 -0.01400 0.00100 -0.00820 O8 0.01100 0.03100 0.03700 -0.01090 -0.00900 0.00100 O9 0.03600 0.03800 0.00940 0.02500 0.00120 0.01300 O10 0.01800 0.03500 0.00900 -0.00600 0.00070 -0.00100 O11 0.03100 0.01200 0.00260 -0.00160 0.00470 -0.00180 O12 0.00570 0.03500 0.01700 0.00160 -0.00110 0.00700 O13 0.01090 0.02200 0.01200 0.00690 0.00850 -0.00660 O14 0.00150 0.02200 0.00990 0.00480 -0.00150 0.00500 O16 0.02000 0.02500 0.01000 -0.00310 -0.00390 0.00190 O17 0.03200 0.03600 0.01800 0.00300 0.00900 -0.00500 O18 0.01400 0.03500 0.01200 -0.00100 -0.00240 0.01100 O19 0.03600 0.03500 0.01300 0.00900 0.01430 -0.00400 O20 0.03900 0.01700 0.02800 -0.00500 0.00500 -0.00600 O21 0.02900 0.03500 0.03900 -0.03300 0.01100 -0.01600 O22 0.03300 0.06800 0.04000 0.03500 0.00900 0.00500 O23 0.01700 0.01600 0.02400 -0.00180 0.00000 -0.00160 F23 0.01700 0.01600 0.02400 -0.00180 0.00000 -0.00160 O24 0.02100 0.02200 0.01300 0.01170 0.00530 0.00920 O25 0.02400 0.01220 0.00940 -0.00820 0.00750 0.00240 O26 0.03700 0.03000 0.04200 0.00800 0.00300 -0.00400 O27 0.02900 0.01700 0.01300 -0.00730 -0.00820 0.00690 O28 0.04400 0.02800 0.01900 0.00200 -0.01200 0.00500 O29 0.02100 0.02200 0.05000 0.01800 0.01200 0.01200 O30 0.02200 0.02000 0.02700 -0.00230 0.01700 0.00350 O31 0.00510 0.03700 0.02300 -0.00430 -0.00130 0.00400 O32 0.02700 0.02700 0.02200 0.00200 0.00800 -0.00400 O33 0.02400 0.01600 0.00370 -0.00700 0.00180 0.00230 O34 0.02000 0.01100 0.02800 0.00490 -0.00340 0.01010 F1 0.03400 0.01500 0.03800 -0.00140 0.01300 0.00200 F2 0.01290 0.01160 0.01730 0.00020 -0.00060 0.00020