data_global _chemical_name_mineral 'Quadruphite' loop_ _publ_author_name 'Sokolova E V' 'Hawthorne F C' _journal_name_full 'The Canadian Mineralogist' _journal_volume 39 _journal_year 2001 _journal_page_first 1275 _journal_page_last 1294 _publ_section_title ; The crystal chemistry of the [M3_11-14] trimeric structures: From hyperagpaitic complexes to saline lakes ; _database_code_amcsd 0005739 _chemical_formula_sum 'Ti2.55 Nb.44 Zr.47 Mn.85 Fe.1 Na13.59 Mg.5 Ca1.44 Sr.06 P4 Si4 F2 O34' _cell_length_a 5.4206 _cell_length_b 7.0846 _cell_length_c 20.3641 _cell_angle_alpha 86.89 _cell_angle_beta 94.42 _cell_angle_gamma 89.94 _cell_volume 778.553 _exptl_crystal_density_diffrn 3.122 _symmetry_space_group_name_H-M 'P 1' loop_ _space_group_symop_operation_xyz '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 TiA(1) 0.69487 0.98405 0.64379 0.63000 0.00910 NbA(1) 0.69487 0.98405 0.64379 0.22000 0.00910 ZrA(1) 0.69487 0.98405 0.64379 0.15000 0.00910 TiA(2) 0.41629 0.32801 0.33580 0.63000 0.00930 NbA(2) 0.41629 0.32801 0.33580 0.22000 0.00930 ZrA(2) 0.41629 0.32801 0.33580 0.15000 0.00930 TiA(3) -0.21580 0.76730 0.49479 0.65000 0.01230 MnA(3) -0.21580 0.76730 0.49479 0.22000 0.01230 FeA(3) -0.21580 0.76730 0.49479 0.05000 0.01230 ZrA(3) -0.21580 0.76730 0.49479 0.08000 0.01230 TiA(4) -0.67190 0.54440 0.48481 0.64000 0.01210 MnA(4) -0.67190 0.54440 0.48481 0.22000 0.01210 FeA(4) -0.67190 0.54440 0.48481 0.05000 0.01210 ZrA(4) -0.67190 0.54440 0.48481 0.09000 0.01210 NaM(1) 0.86250 0.15260 0.07805 0.44000 0.01900 MgM(1) 0.86250 0.15260 0.07805 0.25000 0.01900 MnM(1) 0.86250 0.15260 0.07805 0.21000 0.01900 CaM(1) 0.86250 0.15260 0.07805 0.10000 0.01900 CaM(2) 0.31210 0.39250 0.03394 0.69000 0.01750 NaM(2) 0.31210 0.39250 0.03394 0.31000 0.01750 CaM(3) -0.21330 0.91960 0.94546 0.56000 0.01980 NaM(3) -0.21330 0.91960 0.94546 0.38000 0.01980 SrM(3) -0.21330 0.91960 0.94546 0.06000 0.01980 NaM(4) 0.31060 0.15910 0.90089 0.46000 0.01870 MgM(4) 0.31060 0.15910 0.90089 0.25000 0.01870 MnM(4) 0.31060 0.15910 0.90089 0.20000 0.01870 CaM(4) 0.31060 0.15910 0.90089 0.09000 0.01870 Na(1) -0.21590 0.40480 0.93580 1.00000 0.01580 Na(2) 0.74930 0.69910 0.78850 1.00000 0.02780 Na(3) 0.41510 -0.16060 0.32560 1.00000 0.02090 Na(4) 0.25760 0.95930 0.74570 1.00000 0.02210 Na(5) 0.90320 0.35120 0.23410 1.00000 0.02120 Na(6) -0.20140 0.27260 0.49330 1.00000 0.02270 Na(7) 0.31200 0.04040 0.48650 1.00000 0.02230 Na(8) 0.28990 0.43030 0.76610 1.00000 0.03000 Na(9) 0.92060 -0.11760 0.21300 1.00000 0.02900 Na(10) -0.30050 0.47370 0.65370 1.00000 0.02050 Na(11) 0.36010 0.61110 0.19010 1.00000 0.02870 Na(12) 0.31610 -0.09160 0.04370 1.00000 0.01610 P(1) 0.80240 0.18660 0.79434 1.00000 0.01300 P(2) 0.80180 0.63630 0.08917 1.00000 0.01390 P(3) 0.41740 0.12580 0.18494 1.00000 0.01330 P(4) 0.24480 0.67530 0.89000 1.00000 0.01370 Si(1) -0.81180 0.27950 0.61430 1.00000 0.01110 Si(2) -0.07280 0.60640 0.35112 1.00000 0.00980 Si(3) 0.18800 0.70550 0.62876 1.00000 0.01020 Si(4) -0.08300 0.03360 0.36531 1.00000 0.01080 F(1) 0.56270 0.15630 0.99800 1.00000 0.02110 F(2) 0.05650 0.15630 0.98150 1.00000 0.02120 O(1) 0.72200 0.02040 0.75020 1.00000 0.02110 O(2) -0.07930 0.99320 0.44330 1.00000 0.02120 O(3) -0.52490 0.76450 0.44060 1.00000 0.01690 O(4) -0.80940 0.32050 0.53590 1.00000 0.01600 O(5) -0.02800 0.58600 0.43130 1.00000 0.01480 O(6) -0.36210 0.54710 0.53910 1.00000 0.01530 O(7) 0.71620 0.37880 0.76330 1.00000 0.01420 O(8) 0.67170 0.95100 0.55300 1.00000 0.01420 O(9) 0.43970 0.36130 0.42640 1.00000 0.02430 O(10) 0.16200 0.53050 0.31510 1.00000 0.01780 O(11) 0.96020 0.78940 0.66550 1.00000 0.01770 O(12) 0.14300 0.72700 0.54860 1.00000 0.02350 O(13) 0.44830 0.78100 0.66100 1.00000 0.02230 O(14) 0.67330 0.52380 0.31840 1.00000 0.01490 O(15) 0.42800 0.16590 0.64400 1.00000 0.02130 O(16) 0.91290 0.61300 0.16030 1.00000 0.02510 O(17) 0.93390 0.18400 0.63390 1.00000 0.03710 O(18) -0.80320 0.47990 0.65150 1.00000 0.01950 O(19) 0.34080 0.48410 0.92120 1.00000 0.03090 O(20) 0.87960 0.82760 0.05770 1.00000 0.02940 O(21) 0.69320 0.13150 0.17240 1.00000 0.02730 O(22) 0.68770 0.15180 0.86020 1.00000 0.02500 O(23) 0.08620 0.18300 0.80560 1.00000 0.02910 O(24) 0.88660 0.47550 0.04850 1.00000 0.03530 O(25) 0.51650 0.63040 0.08740 1.00000 0.02280 O(26) 0.31490 0.69900 0.81880 1.00000 0.02350 O(27) -0.04080 0.68060 0.89140 1.00000 0.02360 O(28) 0.26180 0.16130 0.11890 1.00000 0.02410 O(29) 0.35230 -0.06450 0.21630 1.00000 0.02400 O(30) 0.35570 0.83660 0.93010 1.00000 0.03670 O(31) 0.36340 0.28980 0.23040 1.00000 0.01640 O(32) -0.08560 0.83440 0.32860 1.00000 0.02140 O(33) -0.32950 0.13950 0.33570 1.00000 0.04250 O(34) 0.15710 0.14080 0.34360 1.00000 0.04410 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 TiA(1) 0.00680 0.00740 0.01290 0.00010 0.00090 0.00000 NbA(1) 0.00680 0.00740 0.01290 0.00010 0.00090 0.00000 ZrA(1) 0.00680 0.00740 0.01290 0.00010 0.00090 0.00000 TiA(2) 0.00750 0.00760 0.01270 0.00020 0.00130 0.00020 NbA(2) 0.00750 0.00760 0.01270 0.00020 0.00130 0.00020 ZrA(2) 0.00750 0.00760 0.01270 0.00020 0.00130 0.00020 TiA(3) 0.01710 0.01000 0.00960 0.00020 -0.00020 0.00020 MnA(3) 0.01710 0.01000 0.00960 0.00020 -0.00020 0.00020 FeA(3) 0.01710 0.01000 0.00960 0.00020 -0.00020 0.00020 ZrA(3) 0.01710 0.01000 0.00960 0.00020 -0.00020 0.00020 TiA(4) 0.01800 0.00950 0.00870 0.00160 -0.00050 -0.00060 MnA(4) 0.01800 0.00950 0.00870 0.00160 -0.00050 -0.00060 FeA(4) 0.01800 0.00950 0.00870 0.00160 -0.00050 -0.00060 ZrA(4) 0.01800 0.00950 0.00870 0.00160 -0.00050 -0.00060 NaM(1) 0.02050 0.02000 0.01620 0.00080 0.00110 -0.00020 MgM(1) 0.02050 0.02000 0.01620 0.00080 0.00110 -0.00020 MnM(1) 0.02050 0.02000 0.01620 0.00080 0.00110 -0.00020 CaM(1) 0.02050 0.02000 0.01620 0.00080 0.00110 -0.00020 CaM(2) 0.02200 0.01520 0.01540 -0.00080 0.00180 -0.00180 NaM(2) 0.02200 0.01520 0.01540 -0.00080 0.00180 -0.00180 CaM(3) 0.02480 0.01830 0.01610 0.00040 0.00000 -0.00060 NaM(3) 0.02480 0.01830 0.01610 0.00040 0.00000 -0.00060 SrM(3) 0.02480 0.01830 0.01610 0.00040 0.00000 -0.00060 NaM(4) 0.02050 0.01980 0.01590 0.00060 0.00140 -0.00140 MgM(4) 0.02050 0.01980 0.01590 0.00060 0.00140 -0.00140 MnM(4) 0.02050 0.01980 0.01590 0.00060 0.00140 -0.00140 CaM(4) 0.02050 0.01980 0.01590 0.00060 0.00140 -0.00140 Na(1) 0.02060 0.01080 0.01550 -0.00250 -0.00110 0.00040 Na(2) 0.03690 0.01790 0.02760 0.00010 -0.00280 -0.00020 Na(3) 0.02270 0.02150 0.01790 0.00080 -0.00250 0.00010 Na(4) 0.03340 0.01560 0.01820 0.00120 0.00630 -0.00260 Na(5) 0.02850 0.01600 0.01850 -0.00290 -0.00410 -0.00430 Na(6) 0.01490 0.01840 0.03440 0.00370 -0.00660 -0.01130 Na(7) 0.01480 0.02220 0.02970 0.00420 -0.00630 -0.01000 Na(8) 0.04440 0.02380 0.02220 -0.00290 0.00430 -0.00290 Na(9) 0.03960 0.02220 0.02450 0.00360 -0.00280 -0.00240 Na(10) 0.02300 0.02440 0.01410 -0.00060 0.00320 0.00190 Na(11) 0.03760 0.01640 0.03250 0.00030 0.00640 0.00150 Na(12) 0.01820 0.01380 0.01650 0.00160 0.00360 0.00120 P(1) 0.01700 0.01060 0.01170 0.00050 0.00150 -0.00120 P(2) 0.01500 0.01470 0.01200 0.00130 0.00010 -0.00020 P(3) 0.01670 0.01100 0.01200 0.00100 0.00030 -0.00070 P(4) 0.01710 0.01260 0.01130 -0.00190 0.00100 -0.00010 Si(1) 0.01350 0.00870 0.01080 0.00030 0.00010 -0.00060 Si(2) 0.01290 0.00720 0.00920 0.00050 0.00020 -0.00070 Si(3) 0.01210 0.00890 0.00930 -0.00020 -0.00050 0.00040 Si(4) 0.01420 0.00870 0.00930 -0.00040 0.00050 0.00060 F(1) 0.01520 0.02240 0.02580 0.00100 0.00230 -0.00250 F(2) 0.01310 0.02290 0.02720 -0.00030 -0.00150 -0.00210 O(1) 0.02310 0.01450 0.01340 -0.00280 0.00180 -0.00360 O(2) 0.01930 0.01930 0.00940 0.00210 -0.00030 -0.00160 O(3) 0.02060 0.01220 0.01160 -0.00060 0.00270 0.00100 O(4) 0.01890 0.01610 0.01090 0.00140 0.00180 -0.00020 O(5) 0.01970 0.01170 0.01140 0.00080 0.00160 -0.00130 O(6) 0.01960 0.01340 0.00930 0.00080 0.00130 0.00230 O(7) 0.04210 0.01170 0.01870 0.00470 0.00250 0.00310 O(8) 0.01620 0.02300 0.01360 -0.00390 -0.00150 0.00060 O(9) 0.01850 0.02340 0.01120 -0.00200 0.00140 -0.00200 O(10) 0.02270 0.03350 0.01430 0.01610 0.00080 -0.00370 O(11) 0.02090 0.03050 0.01580 0.01540 0.00430 -0.00070 O(12) 0.01820 0.01600 0.00980 0.00040 -0.00220 0.00030 O(13) 0.02110 0.02510 0.01670 -0.01510 -0.00190 0.00200 O(14) 0.03000 0.03440 0.01160 -0.01550 0.00320 -0.00450 O(15) 0.04250 0.04570 0.02340 0.03100 -0.00510 -0.00490 O(16) 0.03060 0.02040 0.01530 0.00040 -0.00620 0.00210 O(17) 0.04470 0.04250 0.02700 -0.03000 0.01570 -0.00960 O(18) 0.03640 0.00900 0.01260 -0.00330 -0.00080 -0.00120 O(19) 0.03250 0.02830 0.03070 0.01060 0.00520 0.01200 O(20) 0.03470 0.02470 0.02740 -0.00470 0.00350 0.01240 O(21) 0.01780 0.02690 0.03890 -0.00030 0.00770 -0.00980 O(22) 0.03810 0.02190 0.01560 -0.00230 0.00630 -0.00090 O(23) 0.01580 0.03060 0.04160 -0.00300 -0.00030 -0.01150 O(24) 0.04810 0.03700 0.02170 0.01960 0.00000 -0.01410 O(25) 0.01730 0.02250 0.02840 0.00100 0.00080 0.00020 O(26) 0.03630 0.01970 0.01550 -0.00170 0.00900 0.00000 O(27) 0.01750 0.02400 0.02950 0.00150 0.00570 0.00190 O(28) 0.03350 0.02360 0.01370 0.00390 -0.00750 -0.00060 O(29) 0.04260 0.01300 0.01640 -0.00430 0.00200 -0.00170 O(30) 0.05130 0.03370 0.02680 -0.01930 0.00560 -0.01200 O(31) 0.02250 0.01200 0.01460 0.00250 -0.00050 -0.00180 O(32) 0.04100 0.00890 0.01420 0.00150 0.00250 0.00030 O(33) 0.05090 0.04700 0.02770 0.03710 -0.01350 -0.00750 O(34) 0.05460 0.05190 0.02930 -0.04300 0.01750 -0.01390