data_global _chemical_name_mineral 'Medaite' loop_ _publ_author_name 'Gramaccioli C M' 'Liborio G' 'Pilati T' _journal_name_full 'Acta Crystallographica, Section B' _journal_volume 37 _journal_year 1981 _journal_page_first 1972 _journal_page_last 1978 _publ_section_title ; Structure of medaite, Mn6[VSi5O18(OH)]: The presence of a new kind of heteropolysilicate anion Note: anisoB's from ICSD ; _database_code_amcsd 0009748 _chemical_compound_source 'Molinello, Chavari, Liguria, Italy' _chemical_formula_sum 'Mn5.772 Ca.192 Fe.348 (V.815 As.185) Si5 O19 H' _cell_length_a 6.712 _cell_length_b 28.948 _cell_length_c 7.578 _cell_angle_alpha 90 _cell_angle_beta 95.40 _cell_angle_gamma 90 _cell_volume 1465.863 _exptl_crystal_density_diffrn 3.829 _symmetry_space_group_name_H-M 'P 1 21/n 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2-y,1/2+z' '1/2-x,1/2+y,1/2-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 Mn1 0.37000 0.02239 0.15460 0.96200 0.00849 Ca1 0.37000 0.02239 0.15460 0.03200 0.00849 Fe1 0.37000 0.02239 0.15460 0.05800 0.00849 Mn2 0.68080 0.31736 0.02370 0.96200 0.00874 Ca2 0.68080 0.31736 0.02370 0.03200 0.00874 Fe2 0.68080 0.31736 0.02370 0.05800 0.00874 Mn3 0.45560 0.13625 0.22140 0.96200 0.00849 Ca3 0.45560 0.13625 0.22140 0.03200 0.00849 Fe3 0.45560 0.13625 0.22140 0.05800 0.00849 Mn4 0.66870 0.08683 0.91820 0.96200 0.00950 Ca4 0.66870 0.08683 0.91820 0.03200 0.00950 Fe4 0.66870 0.08683 0.91820 0.05800 0.00950 Mn5 0.14120 0.07642 0.44130 0.96200 0.01191 Ca5 0.14120 0.07642 0.44130 0.03200 0.01191 Fe5 0.14120 0.07642 0.44130 0.05800 0.01191 Mn6 0.47420 0.25294 0.30870 0.96200 0.01051 Ca6 0.47420 0.25294 0.30870 0.03200 0.01051 Fe6 0.47420 0.25294 0.30870 0.05800 0.01051 V 0.49260 0.21363 0.88040 0.81500 0.01115 As 0.49260 0.21363 0.88040 0.18500 0.01115 Si1 0.69400 0.16672 0.58920 1.00000 0.01115 Si2 0.64150 0.06220 0.51590 1.00000 0.01013 Si3 0.86520 0.01208 0.22890 1.00000 0.01089 Si4 0.81580 -0.09403 0.16530 1.00000 0.01051 Si5 0.03710 -0.14571 -0.11410 1.00000 0.01064 O1 0.65440 0.25772 0.85570 1.00000 0.01330 O2 0.45690 0.20238 0.08890 1.00000 0.01381 O3 0.27960 0.22463 0.75930 1.00000 0.01482 O4 0.60620 0.16425 0.78900 1.00000 0.01343 O5 0.51240 0.18469 0.45000 1.00000 0.01368 O6 0.88960 0.19857 0.60030 1.00000 0.01153 O7 0.75290 0.11262 0.55230 1.00000 0.01355 O8 0.44750 0.06913 0.37590 1.00000 0.01305 O9 0.59890 0.04201 0.70420 1.00000 0.01203 O10 0.80530 0.03026 0.42350 1.00000 0.01330 O11 0.07470 0.03697 0.20930 1.00000 0.01267 O12 0.68540 0.02299 0.07540 1.00000 0.01102 O13 0.89780 -0.04393 0.24480 1.00000 0.01203 O14 0.63060 -0.09027 0.01320 1.00000 0.01089 O15 0.77870 -0.12081 0.34430 1.00000 0.01317 O16 0.00310 -0.11675 0.06840 1.00000 0.01153 O17 0.25260 -0.12771 -0.15320 1.00000 0.01279 O18 0.86470 -0.13917 -0.27660 1.00000 0.01140 O19 0.03260 -0.20096 -0.05160 1.00000 0.01646 H 0.96700 -0.21500 -0.15900 1.00000 0.01646 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 Mn1 0.00294 0.01741 0.01413 0.00020 0.00281 -0.00055 Ca1 0.00294 0.01741 0.01413 0.00020 0.00281 -0.00055 Fe1 0.00294 0.01741 0.01413 0.00020 0.00281 -0.00055 Mn2 0.00520 0.01656 0.01384 -0.00029 0.00306 -0.00055 Ca2 0.00520 0.01656 0.01384 -0.00029 0.00306 -0.00055 Fe2 0.00520 0.01656 0.01384 -0.00029 0.00306 -0.00055 Mn3 0.00294 0.01783 0.01413 -0.00059 0.00306 -0.00044 Ca3 0.00294 0.01783 0.01413 -0.00059 0.00306 -0.00044 Fe3 0.00294 0.01783 0.01413 -0.00059 0.00306 -0.00044 Mn4 0.00430 0.01868 0.01528 -0.00108 0.00281 -0.00144 Ca4 0.00430 0.01868 0.01528 -0.00108 0.00281 -0.00144 Fe4 0.00430 0.01868 0.01528 -0.00108 0.00281 -0.00144 Mn5 0.00792 0.02250 0.01788 -0.00039 0.00281 -0.00166 Ca5 0.00792 0.02250 0.01788 -0.00039 0.00281 -0.00166 Fe5 0.00792 0.02250 0.01788 -0.00039 0.00281 -0.00166 Mn6 0.00611 0.01953 0.01730 -0.00010 0.00358 0.00111 Ca6 0.00611 0.01953 0.01730 -0.00010 0.00358 0.00111 Fe6 0.00611 0.01953 0.01730 -0.00010 0.00358 0.00111 V 0.00679 0.02080 0.01759 -0.00020 0.00358 -0.00011 As 0.00679 0.02080 0.01759 -0.00020 0.00358 -0.00011 Si1 0.00566 0.02080 0.01903 -0.00108 0.00358 0.00055 Si2 0.00520 0.01953 0.01644 0.00108 0.00306 -0.00011 Si3 0.00543 0.02080 0.01759 0.00020 0.00281 -0.00011 Si4 0.00520 0.02080 0.01644 -0.00069 0.00358 0.00022 Si5 0.00407 0.02123 0.01788 0.00010 0.00332 0.00044 O1 0.01199 0.02123 0.02105 -0.00078 0.00536 -0.00210 O2 0.01538 0.02038 0.02047 -0.00245 0.00562 0.00122 O3 0.01018 0.02844 0.02134 0.00255 0.00409 -0.00332 O4 0.01086 0.02632 0.01788 -0.00245 0.00562 -0.00155 O5 0.01222 0.02759 0.01586 0.00235 0.00638 0.00000 O6 0.00566 0.01995 0.02105 -0.00323 0.00255 0.00000 O7 0.00837 0.02292 0.02278 -0.00039 0.00077 -0.00066 O8 0.00927 0.02590 0.01759 -0.00274 0.00460 -0.00188 O9 0.00633 0.02377 0.01817 0.00176 0.00306 0.00066 O10 0.00950 0.02547 0.01788 0.00372 0.00000 -0.00133 O11 0.00566 0.02080 0.02537 -0.00323 0.00485 -0.00232 O12 0.00746 0.02080 0.01644 0.00078 0.00332 0.00199 O13 0.00566 0.01825 0.02422 -0.00294 0.00128 -0.00310 O14 0.00452 0.02335 0.01644 0.00588 0.00383 0.00066 O15 0.01448 0.02080 0.01788 -0.00059 0.00255 0.00122 O16 0.00633 0.02250 0.01788 0.00127 0.00383 -0.00122 O17 0.00633 0.02675 0.01932 -0.00157 0.00511 -0.00266 O18 0.00882 0.02208 0.01499 -0.00078 0.00230 -0.00011 O19 0.02443 0.02335 0.01845 -0.00078 0.00306 -0.00122