data_global _chemical_name_mineral 'Perraultite' loop_ _publ_author_name 'Sokolova E' 'Day M C' 'Hawthorne F C' 'Agakhanov A A' 'Camara F' 'Uvarova Y A' 'Della Ventura G' _journal_name_full 'The Canadian Mineralogist' _journal_volume 59 _journal_year 2021 _journal_page_first 1 _journal_page_last 15 _publ_section_title ; From structure topology to chemical composition. XXIX. Revision of the crystal structure of perraultite, NaBaMn4Ti2(Si2O7)2O2(OH)2F, a seidozerite-supergroup TS-block mineral from the Oktyabr'skii massiff, Ukraine, and discreditation of surkhobite ; _database_code_amcsd 0020975 _chemical_compound_source 'Oktyabr'skii massif, Donetsk region, Ukraine' _chemical_formula_sum 'Mn5.04 Fe2.56 Zn.16 Mg.08 Al.04 Zr.04 (Ti3.68 Nb.32) Si8 Ba1.16 K.82 Rb.06 Na1.42 Ca.55 O35.38 F2.62 H3.38' _cell_length_a 10.741 _cell_length_b 13.841 _cell_length_c 11.079 _cell_angle_alpha 108.174 _cell_angle_beta 99.186 _cell_angle_gamma 89.99 _cell_volume 1542.674 _exptl_crystal_density_diffrn 3.742 _symmetry_space_group_name_H-M 'C -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 MnMO(1) 0.00000 0.00000 0.50000 0.63000 0.00825 Fe2+MO(1) 0.00000 0.00000 0.50000 0.30000 0.00825 Fe3+MO(1) 0.00000 0.00000 0.50000 0.02000 0.00825 ZnMO(1) 0.00000 0.00000 0.50000 0.02000 0.00825 MgMO(1) 0.00000 0.00000 0.50000 0.01000 0.00825 AlMO(1) 0.00000 0.00000 0.50000 0.00500 0.00825 ZrMO(1) 0.00000 0.00000 0.50000 0.00500 0.00825 MnMO(2) 0.50000 0.00000 0.50000 0.63000 0.01710 Fe2+MO(2) 0.50000 0.00000 0.50000 0.30000 0.01710 Fe3+MO(2) 0.50000 0.00000 0.50000 0.02000 0.01710 ZnMO(2) 0.50000 0.00000 0.50000 0.02000 0.01710 MgMO(2) 0.50000 0.00000 0.50000 0.01000 0.01710 AlMO(2) 0.50000 0.00000 0.50000 0.00500 0.01710 ZrMO(2) 0.50000 0.00000 0.50000 0.00500 0.01710 MnMO(3) 0.24838 0.87343 0.48770 0.63000 0.00776 Fe2+MO(3) 0.24838 0.87343 0.48770 0.30000 0.00776 Fe3+MO(3) 0.24838 0.87343 0.48770 0.02000 0.00776 ZnMO(3) 0.24838 0.87343 0.48770 0.02000 0.00776 MgMO(3) 0.24838 0.87343 0.48770 0.01000 0.00776 AlMO(3) 0.24838 0.87343 0.48770 0.00500 0.00776 ZrMO(3) 0.24838 0.87343 0.48770 0.00500 0.00776 MnMO(4) 0.74689 0.87093 0.49025 0.63000 0.00785 Fe2+MO(4) 0.74689 0.87093 0.49025 0.30000 0.00785 Fe3+MO(4) 0.74689 0.87093 0.49025 0.02000 0.00785 ZnMO(4) 0.74689 0.87093 0.49025 0.02000 0.00785 MgMO(4) 0.74689 0.87093 0.49025 0.01000 0.00785 AlMO(4) 0.74689 0.87093 0.49025 0.00500 0.00785 ZrMO(4) 0.74689 0.87093 0.49025 0.00500 0.00785 MnMO(5) 0.49753 0.74723 0.49547 0.63000 0.01020 Fe2+MO(5) 0.49753 0.74723 0.49547 0.30000 0.01020 Fe3+MO(5) 0.49753 0.74723 0.49547 0.02000 0.01020 ZnMO(5) 0.49753 0.74723 0.49547 0.02000 0.01020 MgMO(5) 0.49753 0.74723 0.49547 0.01000 0.01020 AlMO(5) 0.49753 0.74723 0.49547 0.00500 0.01020 ZrMO(5) 0.49753 0.74723 0.49547 0.00500 0.01020 TiMH(1) 0.53378 0.31997 0.20268 0.92000 0.00556 NbMH(1) 0.53378 0.31997 0.20268 0.08000 0.00556 TiMH(2) 0.53351 0.78119 0.20066 0.92000 0.00566 NbMH(2) 0.53351 0.78119 0.20066 0.08000 0.00566 Si(1) 0.77783 0.95008 0.23880 1.00000 0.00590 Si(2) 0.30102 0.95095 0.23684 1.00000 0.00599 Si(3) 0.77813 0.16840 0.23814 1.00000 0.00574 Si(4) 0.30023 0.16904 0.23767 1.00000 0.00586 BaAP(1) 0.00000 0.00000 0.00000 1.00000 0.01068 KAP(2) 0.49963 0.03578 0.00007 0.41000 0.03080 BaAP(2) 0.49963 0.03578 0.00007 0.08000 0.03080 RbAP(2) 0.49963 0.03578 0.00007 0.03000 0.03080 NaBP(1) 0.25000 0.25000 0.00000 0.74000 0.01300 CaBP(1) 0.25000 0.25000 0.00000 0.25000 0.01300 NaBP(2) 0.75000 0.25000 0.00000 0.68000 0.01210 CaBP(2) 0.75000 0.25000 0.00000 0.30000 0.01210 O(1) 0.90437 0.91856 0.17663 1.00000 0.01070 O(2) 0.15495 0.91749 0.17383 1.00000 0.01070 O(3) 0.66365 0.22114 0.17299 1.00000 0.01000 O(4) 0.39438 0.22217 0.17394 1.00000 0.01020 O(5) 0.66352 0.86496 0.17115 1.00000 0.00970 O(6) 0.39450 0.86586 0.17199 1.00000 0.00970 O(7) 0.40305 0.66962 0.17398 1.00000 0.01060 O(8) 0.65453 0.66956 0.17208 1.00000 0.01080 O(9) 0.72537 0.05000 0.20068 1.00000 0.00940 O(10) 0.33998 0.05024 0.19769 1.00000 0.00950 O(11) 0.80699 0.97656 0.39455 1.00000 0.00880 O(12) 0.32079 0.97945 0.39313 1.00000 0.00930 O(13) 0.30960 0.71842 0.39388 1.00000 0.00890 O(14) 0.31839 0.21915 0.39332 1.00000 0.00880 OXOM(1) 0.56498 0.35495 0.37534 1.00000 0.00990 OXOM(2) 0.56385 0.83178 0.37291 1.00000 0.01050 O-hXOA(1) 0.56402 0.60170 0.41054 0.85000 0.01140 FXOA(1) 0.56402 0.60170 0.41054 0.15000 0.01140 O-hXOA(2) 0.56399 0.10444 0.41416 0.84000 0.01050 FXOA(2) 0.56399 0.10444 0.41416 0.16000 0.01050 FXPM 0.50062 0.27386 0.00091 1.00000 0.01260 H(1) 0.54700 0.58500 0.31700 0.85000 0.01366 H(2) 0.54800 0.08300 0.32050 0.84000 0.01254 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 MnMO(1) 0.00620 0.00750 0.01120 0.00007 0.00093 0.00343 Fe2+MO(1) 0.00620 0.00750 0.01120 0.00007 0.00093 0.00343 Fe3+MO(1) 0.00620 0.00750 0.01120 0.00007 0.00093 0.00343 ZnMO(1) 0.00620 0.00750 0.01120 0.00007 0.00093 0.00343 MgMO(1) 0.00620 0.00750 0.01120 0.00007 0.00093 0.00343 AlMO(1) 0.00620 0.00750 0.01120 0.00007 0.00093 0.00343 ZrMO(1) 0.00620 0.00750 0.01120 0.00007 0.00093 0.00343 MnMO(2) 0.00740 0.02560 0.02310 -0.00550 -0.00480 0.01840 Fe2+MO(2) 0.00740 0.02560 0.02310 -0.00550 -0.00480 0.01840 Fe3+MO(2) 0.00740 0.02560 0.02310 -0.00550 -0.00480 0.01840 ZnMO(2) 0.00740 0.02560 0.02310 -0.00550 -0.00480 0.01840 MgMO(2) 0.00740 0.02560 0.02310 -0.00550 -0.00480 0.01840 AlMO(2) 0.00740 0.02560 0.02310 -0.00550 -0.00480 0.01840 ZrMO(2) 0.00740 0.02560 0.02310 -0.00550 -0.00480 0.01840 MnMO(3) 0.00648 0.00740 0.00921 0.00076 0.00131 0.00235 Fe2+MO(3) 0.00648 0.00740 0.00921 0.00076 0.00131 0.00235 Fe3+MO(3) 0.00648 0.00740 0.00921 0.00076 0.00131 0.00235 ZnMO(3) 0.00648 0.00740 0.00921 0.00076 0.00131 0.00235 MgMO(3) 0.00648 0.00740 0.00921 0.00076 0.00131 0.00235 AlMO(3) 0.00648 0.00740 0.00921 0.00076 0.00131 0.00235 ZrMO(3) 0.00648 0.00740 0.00921 0.00076 0.00131 0.00235 MnMO(4) 0.00686 0.00750 0.00922 0.00032 0.00146 0.00262 Fe2+MO(4) 0.00686 0.00750 0.00922 0.00032 0.00146 0.00262 Fe3+MO(4) 0.00686 0.00750 0.00922 0.00032 0.00146 0.00262 ZnMO(4) 0.00686 0.00750 0.00922 0.00032 0.00146 0.00262 MgMO(4) 0.00686 0.00750 0.00922 0.00032 0.00146 0.00262 AlMO(4) 0.00686 0.00750 0.00922 0.00032 0.00146 0.00262 ZrMO(4) 0.00686 0.00750 0.00922 0.00032 0.00146 0.00262 MnMO(5) 0.00650 0.00850 0.01380 0.00114 -0.00019 0.00171 Fe2+MO(5) 0.00650 0.00850 0.01380 0.00114 -0.00019 0.00171 Fe3+MO(5) 0.00650 0.00850 0.01380 0.00114 -0.00019 0.00171 ZnMO(5) 0.00650 0.00850 0.01380 0.00114 -0.00019 0.00171 MgMO(5) 0.00650 0.00850 0.01380 0.00114 -0.00019 0.00171 AlMO(5) 0.00650 0.00850 0.01380 0.00114 -0.00019 0.00171 ZrMO(5) 0.00650 0.00850 0.01380 0.00114 -0.00019 0.00171 TiMH(1) 0.00493 0.00531 0.00683 0.00067 0.00149 0.00221 NbMH(1) 0.00493 0.00531 0.00683 0.00067 0.00149 0.00221 TiMH(2) 0.00489 0.00507 0.00723 0.00067 0.00157 0.00196 NbMH(2) 0.00489 0.00507 0.00723 0.00067 0.00157 0.00196 Si(1) 0.00570 0.00520 0.00670 0.00050 0.00150 0.00140 Si(2) 0.00570 0.00530 0.00690 0.00080 0.00140 0.00160 Si(3) 0.00580 0.00520 0.00640 0.00100 0.00160 0.00180 Si(4) 0.00560 0.00550 0.00660 0.00040 0.00130 0.00200 BaAP(1) 0.01113 0.01074 0.00989 0.00082 0.00199 0.00272 KAP(2) 0.01470 0.05610 0.01870 0.00080 0.00380 0.00720 BaAP(2) 0.01470 0.05610 0.01870 0.00080 0.00380 0.00720 RbAP(2) 0.01470 0.05610 0.01870 0.00080 0.00380 0.00720 NaBP(1) 0.01950 0.01510 0.00320 0.01180 0.00180 0.00110 CaBP(1) 0.01950 0.01510 0.00320 0.01180 0.00180 0.00110 NaBP(2) 0.01840 0.01300 0.00330 -0.00890 0.00070 0.00080 CaBP(2) 0.01840 0.01300 0.00330 -0.00890 0.00070 0.00080 O(1) 0.00910 0.01190 0.01380 0.00490 0.00580 0.00610 O(2) 0.00740 0.01200 0.01400 -0.00160 0.00010 0.00660 O(3) 0.00910 0.01080 0.01180 0.00440 0.00270 0.00580 O(4) 0.00940 0.01140 0.01140 -0.00120 0.00260 0.00570 O(5) 0.00940 0.00760 0.01100 -0.00250 0.00220 0.00140 O(6) 0.00890 0.00780 0.01150 0.00380 0.00210 0.00140 O(7) 0.00960 0.00850 0.01370 -0.00070 0.00590 0.00150 O(8) 0.00730 0.00900 0.01440 0.00190 -0.00030 0.00230 O(9) 0.00900 0.00620 0.01300 -0.00020 0.00050 0.00400 O(10) 0.01100 0.00650 0.01290 0.00250 0.00530 0.00410 O(11) 0.00910 0.00900 0.00730 0.00060 0.00080 0.00160 O(12) 0.00990 0.00990 0.00750 0.00030 0.00100 0.00200 O(13) 0.00890 0.00920 0.00720 0.00040 0.00130 0.00060 O(14) 0.00950 0.00890 0.00750 0.00010 0.00130 0.00180 OXOM(1) 0.00920 0.01110 0.00800 0.00060 0.00040 0.00140 OXOM(2) 0.00930 0.01340 0.00820 -0.00090 0.00050 0.00310 O-hXOA(1) 0.01180 0.01230 0.00950 0.00060 0.00140 0.00280 FXOA(1) 0.01180 0.01230 0.00950 0.00060 0.00140 0.00280 O-hXOA(2) 0.01010 0.01070 0.00980 0.00070 0.00170 0.00220 FXOA(2) 0.01010 0.01070 0.00980 0.00070 0.00170 0.00220 FXPM 0.01510 0.01380 0.00780 0.00050 0.00110 0.00200