data_global _chemical_name_mineral 'Perraultite' loop_ _publ_author_name 'Yamnova N A' 'Egorov-Tismenko Y K' 'Pekov I V' _journal_name_full 'Crystallography Reports' _journal_volume 43 _journal_year 1998 _journal_page_first 401 _journal_page_last 410 _publ_section_title ; Crystal structure of perraultite from the coastal region of the Sea of Azov ; _database_code_amcsd 0012356 _chemical_compound_source 'Sea of Azov, Mariupol massif, Ukraine' _chemical_formula_sum 'Ba2.5 K1.2 Na3 Ca Fe6.1 Mn9.4 Zr.3 Ti7.68 Nb.32 Si16 O72 F4 H8' _cell_length_a 10.731 _cell_length_b 13.841 _cell_length_c 20.845 _cell_angle_alpha 90 _cell_angle_beta 95.06 _cell_angle_gamma 90 _cell_volume 3083.995 _exptl_crystal_density_diffrn 3.733 _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 BaA1 0.00000 0.02650 0.00000 1.00000 0.00861 BaA2 0.00000 0.56660 0.00000 0.50000 0.00887 KA2 0.00000 0.56660 0.00000 0.40000 0.00887 BaA3 0.76030 0.78090 0.49960 0.50000 0.01178 KA3 0.76030 0.78090 0.49960 0.40000 0.01178 NaA4 0.00000 0.54200 0.50000 1.00000 0.00887 NaA5 0.00000 0.03600 0.50000 0.50000 0.01229 CaA5 0.00000 0.03600 0.50000 0.50000 0.01229 NaA6 0.25200 0.77600 0.00250 0.75000 0.01115 CaA6 0.25200 0.77600 0.00250 0.25000 0.01115 FeM1 0.87290 0.03440 0.25540 1.00000 0.01811 MnM2 0.87590 0.27120 0.24460 1.00000 0.01849 FeM3 0.87760 0.52520 0.25580 1.00000 0.01229 MnM4 0.87350 0.77680 0.24470 0.80000 0.00975 ZrM4 0.87350 0.77680 0.24470 0.15000 0.00975 FeM4 0.87350 0.77680 0.24470 0.05000 0.00975 MnM5 0.12360 0.41580 0.25330 0.90000 0.01710 FeM6 0.11940 0.89630 0.24220 1.00000 0.00823 MnM7 0.12140 0.14870 0.24700 1.00000 0.00557 MnM8 0.12270 0.65360 0.24980 1.00000 0.01229 Ti1 0.74200 0.01020 0.40410 1.00000 0.01140 Ti2 0.72290 0.54330 0.39720 1.00000 0.00887 Ti3 0.01570 0.25120 0.10160 0.92000 0.00405 Nb3 0.01570 0.25120 0.10160 0.08000 0.00405 Ti4 0.01510 0.79300 0.10140 0.92000 0.00241 Nb4 0.01510 0.79300 0.10140 0.08000 0.00241 Si1 0.97390 0.17390 0.38030 1.00000 0.01267 Si2 0.97990 0.65500 0.37970 1.00000 0.01520 Si3 0.25870 0.41840 0.11740 1.00000 0.00760 Si4 0.28900 0.92460 0.12010 1.00000 0.01140 Si5 0.28000 0.13640 0.12040 1.00000 0.00887 Si6 0.25500 0.63320 0.11950 1.00000 0.01900 Si7 0.98400 0.39770 0.38470 1.00000 0.01013 Si8 0.98000 0.88080 0.37880 1.00000 0.01267 O-H1 0.00000 0.79900 0.00000 1.00000 0.01013 O-H2 0.03400 0.02300 0.20580 0.50000 0.01520 F2 0.03400 0.02300 0.20580 0.50000 0.01520 O-H3 0.20000 0.79100 0.29330 0.50000 0.01646 F3 0.20000 0.79100 0.29330 0.50000 0.01646 O4 0.97100 0.39800 0.30490 1.00000 0.01013 O-H5 0.00000 0.23500 0.00000 1.00000 0.01393 O6 0.26700 0.40900 0.19500 1.00000 0.01520 O7 0.96700 0.15650 0.30510 1.00000 0.01646 O8 0.28500 0.64900 0.19600 1.00000 0.00633 O9 0.29700 0.13700 0.20200 1.00000 0.01900 O10 0.15200 0.89300 0.08700 1.00000 0.01520 O11 0.39100 0.39070 0.08570 1.00000 0.01646 O12 0.96700 0.64400 0.29800 1.00000 0.01900 O13 0.29000 0.90730 0.19780 1.00000 0.01773 O-H14 0.03900 0.53700 0.20620 0.50000 0.02406 F14 0.03900 0.53700 0.20620 0.50000 0.02406 O15 0.96200 0.89800 0.30260 1.00000 0.01013 O-H16 0.76520 0.00840 0.50300 1.00000 0.00633 O-H17 0.71700 0.77900 0.29630 0.50000 0.01520 F17 0.71700 0.77900 0.29630 0.50000 0.01520 O18 0.38300 0.20450 0.08400 1.00000 0.01267 O19 0.72600 0.03100 0.30840 1.00000 0.01773 O20 0.02400 0.79100 0.18310 1.00000 0.01267 O21 0.14400 0.70000 0.08470 1.00000 0.01140 O22 0.03300 0.26800 0.18990 1.00000 0.00633 O23 0.71000 0.52300 0.31330 1.00000 0.01773 O24 0.32700 0.02700 0.10000 1.00000 0.00760 O25 0.85400 0.64400 0.41970 1.00000 0.02153 O26 0.60600 0.95500 0.41590 1.00000 0.02026 O27 0.12300 0.63300 0.42030 1.00000 0.01900 O28 0.85700 0.89400 0.41640 1.00000 0.01520 O29 0.37800 0.84300 0.08780 1.00000 0.02026 O30 0.88700 0.10500 0.41540 1.00000 0.02913 O31 0.09200 0.10700 0.41360 1.00000 0.02026 O32 0.60300 0.43700 0.41390 1.00000 0.02153 O33 0.14800 0.34600 0.08550 1.00000 0.00760 O34 0.13700 0.15160 0.08720 1.00000 0.00507 O35 0.86700 0.45100 0.41330 1.00000 0.00760 O36 0.20900 0.52300 0.09810 1.00000 0.01520 O37 0.03600 0.28200 0.39880 1.00000 0.02406 O38 0.02200 0.76800 0.40050 1.00000 0.02280 O39 0.39000 0.64900 0.08860 1.00000 0.01393