data_global _chemical_name_mineral 'Polyphite' 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 0006065 _chemical_compound_source 'Khibina-Lovozero alkaline complex, Kola peninsula, Russia' _chemical_formula_sum 'Na8.74 Ca1.4 Mn.68 Sr.03 Mg.3 Ti1.41 Nb.19 Zr.185 Fe.065 P3 Si2 O21 F2' _cell_length_a 5.3933 _cell_length_b 7.0553 _cell_length_c 26.451 _cell_angle_alpha 95.216 _cell_angle_beta 93.490 _cell_angle_gamma 90.101 _cell_volume 1000.443 _exptl_crystal_density_diffrn 3.097 _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 Na1 0.18080 0.66982 0.23045 1.00000 0.02700 Na2 0.62140 0.38767 0.21296 1.00000 0.02250 Na3 0.13240 0.38779 0.12660 1.00000 0.01950 Na4 -0.24270 0.88253 -0.00295 1.00000 0.01950 Na5 0.63730 0.91134 0.19672 1.00000 0.01890 CaA1 0.22160 -0.04447 0.35026 0.41000 0.01860 NaA1 0.22160 -0.04447 0.35026 0.36000 0.01860 MnA1 0.22160 -0.04447 0.35026 0.20000 0.01860 SrA1 0.22160 -0.04447 0.35026 0.03000 0.01860 NaA2 0.67082 0.17653 0.31741 0.55000 0.01100 MnA2 0.67082 0.17653 0.31741 0.23000 0.01100 MgA2 0.67082 0.17653 0.31741 0.17000 0.01100 CaA2 0.67082 0.17653 0.31741 0.05000 0.01100 NaA3 0.77837 0.76266 0.54343 0.66000 0.01490 CaA3 0.77837 0.76266 0.54343 0.21000 0.01490 MnA3 0.77837 0.76266 0.54343 0.13000 0.01490 NaA4 0.73596 0.46190 0.41983 0.55000 0.01420 CaA4 0.73596 0.46190 0.41983 0.35000 0.01420 MnA4 0.73596 0.46190 0.41983 0.10000 0.01420 NaA5 0.21592 0.43500 0.34468 0.80000 0.01700 CaA5 0.21592 0.43500 0.34468 0.20000 0.01700 NaA6 0.73870 0.98070 0.42440 0.82000 0.01980 CaA6 0.73870 0.98070 0.42440 0.18000 0.01980 TiM1 0.13165 -0.10753 0.11831 0.78000 0.00654 NbM1 0.13165 -0.10753 0.11831 0.19000 0.00654 ZrM1 0.13165 -0.10753 0.11831 0.03000 0.00654 TiM2 0.22811 0.61396 0.00406 0.63000 0.01124 ZrM2 0.22811 0.61396 0.00406 0.15500 0.01124 MgM2 0.22811 0.61396 0.00406 0.13000 0.01124 Fe2+M2 0.22811 0.61396 0.00406 0.06500 0.01124 MnM2 0.22811 0.61396 0.00406 0.02000 0.01124 P1 0.28000 0.73333 0.46176 1.00000 0.01095 P2 0.12365 0.15773 0.23490 1.00000 0.01146 P3 0.73298 0.68636 0.30796 1.00000 0.01209 Si1 0.63422 0.17405 0.09611 1.00000 0.00993 Si2 0.62121 0.60845 0.10685 1.00000 0.00866 O1 0.18020 0.54980 0.43195 1.00000 0.03030 O2 0.88260 0.08310 0.11853 1.00000 0.04580 O3 0.39270 0.07560 0.11318 1.00000 0.04960 O4 0.58230 0.59580 0.04495 1.00000 0.01390 O5 0.17890 -0.02580 0.20012 1.00000 0.01560 O6 0.62870 0.67950 0.25292 1.00000 0.02200 O7 0.01860 0.69350 0.30991 1.00000 0.02280 O8 0.63290 0.18100 0.03572 1.00000 0.01520 O9 0.07870 0.41050 0.03788 1.00000 0.01300 O10 0.63420 0.39090 0.12426 1.00000 0.01930 O11 0.56630 0.72950 0.46380 1.00000 0.02610 O12 0.11330 -0.17680 0.04920 1.00000 0.01690 O13 0.18870 0.33760 0.21064 1.00000 0.02280 O14 0.38450 0.69850 0.13465 1.00000 0.02340 O15 0.87440 0.70610 0.13204 1.00000 0.02510 O16 0.18920 0.90580 0.43481 1.00000 0.02590 O17 0.28040 0.15110 0.28513 1.00000 0.02520 O18 0.19170 0.74680 0.51586 1.00000 0.02440 O19 -0.15300 0.15540 0.24535 1.00000 0.03070 O20 0.65140 0.50810 0.33222 1.00000 0.03090 O21 0.63890 0.86450 0.33874 1.00000 0.03620 F1 -0.03600 0.20380 0.37737 1.00000 0.02120 F2 0.47060 0.21070 0.38948 1.00000 0.01770 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 0.03670 0.01700 0.02800 0.00030 0.00540 0.00400 Na2 0.03110 0.01710 0.01850 0.00360 -0.00230 -0.00020 Na3 0.02180 0.02130 0.01520 0.00010 -0.00060 0.00260 Na4 0.01280 0.01520 0.02800 0.00320 -0.00700 -0.00640 Na5 0.02720 0.01290 0.01610 -0.00210 -0.00070 -0.00090 CaA1 0.02200 0.01720 0.01680 -0.00080 0.00230 0.00180 NaA1 0.02200 0.01720 0.01680 -0.00080 0.00230 0.00180 MnA1 0.02200 0.01720 0.01680 -0.00080 0.00230 0.00180 SrA1 0.02200 0.01720 0.01680 -0.00080 0.00230 0.00180 NaA2 0.01040 0.01350 0.00900 -0.00050 0.00020 0.00130 MnA2 0.01040 0.01350 0.00900 -0.00050 0.00020 0.00130 MgA2 0.01040 0.01350 0.00900 -0.00050 0.00020 0.00130 CaA2 0.01040 0.01350 0.00900 -0.00050 0.00020 0.00130 NaA3 0.01890 0.01390 0.01180 0.00280 0.00160 0.00030 CaA3 0.01890 0.01390 0.01180 0.00280 0.00160 0.00030 MnA3 0.01890 0.01390 0.01180 0.00280 0.00160 0.00030 NaA4 0.02210 0.01110 0.00880 -0.00220 -0.00250 0.00020 CaA4 0.02210 0.01110 0.00880 -0.00220 -0.00250 0.00020 MnA4 0.02210 0.01110 0.00880 -0.00220 -0.00250 0.00020 NaA5 0.01980 0.01510 0.01660 0.00230 0.00250 0.00340 CaA5 0.01980 0.01510 0.01660 0.00230 0.00250 0.00340 NaA6 0.02600 0.01690 0.01700 0.00030 0.00090 0.00390 CaA6 0.02600 0.01690 0.01700 0.00030 0.00090 0.00390 TiM1 0.00509 0.00571 0.00889 0.00019 0.00055 0.00093 NbM1 0.00509 0.00571 0.00889 0.00019 0.00055 0.00093 ZrM1 0.00509 0.00571 0.00889 0.00019 0.00055 0.00093 TiM2 0.01610 0.00950 0.00800 0.00279 -0.00034 0.00085 ZrM2 0.01610 0.00950 0.00800 0.00279 -0.00034 0.00085 MgM2 0.01610 0.00950 0.00800 0.00279 -0.00034 0.00085 Fe2+M2 0.01610 0.00950 0.00800 0.00279 -0.00034 0.00085 MnM2 0.01610 0.00950 0.00800 0.00279 -0.00034 0.00085 P1 0.01280 0.01030 0.00980 0.00010 0.00080 0.00120 P2 0.01310 0.01030 0.01090 0.00050 0.00080 0.00030 P3 0.01310 0.01290 0.01020 0.00100 0.00020 0.00120 Si1 0.01320 0.00770 0.00890 -0.00010 0.00010 0.00090 Si2 0.01110 0.00700 0.00770 0.00000 -0.00020 0.00040 O1 0.05080 0.02010 0.01880 -0.01570 0.00060 -0.00310 O2 0.05700 0.05070 0.02490 0.04390 -0.01670 -0.01050 O3 0.06050 0.05910 0.02840 -0.04960 0.01850 -0.01000 O4 0.02070 0.01330 0.00740 0.00020 -0.00010 0.00060 O5 0.02270 0.01210 0.01160 0.00330 -0.00030 0.00020 O6 0.03070 0.02040 0.01410 -0.00080 -0.00720 0.00230 O7 0.01440 0.02730 0.02720 0.00070 0.00040 0.00640 O8 0.01780 0.01870 0.00890 0.00000 0.00050 0.00070 O9 0.01800 0.01120 0.00990 -0.00010 0.00120 0.00180 O10 0.03940 0.00770 0.01090 0.00250 0.00110 0.00100 O11 0.01380 0.03410 0.03180 0.00170 0.00120 0.01010 O12 0.01570 0.02420 0.01040 -0.00240 0.00020 0.00080 O13 0.04130 0.01140 0.01580 -0.00480 0.00100 0.00310 O14 0.02360 0.03360 0.01250 0.01710 0.00070 -0.00050 O15 0.02600 0.03680 0.01210 -0.02120 0.00140 0.00080 O16 0.03840 0.02000 0.02080 0.01220 0.00300 0.00910 O17 0.03700 0.02470 0.01310 0.00370 -0.00490 0.00140 O18 0.03780 0.02500 0.01130 0.00210 0.00830 0.00210 O19 0.01650 0.02420 0.05030 -0.00020 0.00970 -0.00800 O20 0.03130 0.03430 0.03000 -0.00980 -0.00120 0.01990 O21 0.04280 0.03650 0.02540 0.02090 -0.00450 -0.01510 F1 0.01280 0.02450 0.02660 0.00140 0.00120 0.00340 F2 0.01350 0.02020 0.01910 0.00000 -0.00030 0.00040