data_global _chemical_name_mineral 'Medaite' loop_ _publ_author_name 'Nagashima M' 'Armbruster T' _journal_name_full 'Mineralogical Magazine' _journal_volume 74 _journal_year 2010 _journal_page_first 55 _journal_page_last 71 _publ_section_title ; Ardennite, tiragalloite and medaite: structural control of (As5+,V5+,Si4+)O4 tetrahedra in silicates ; _database_code_amcsd 0019903 _chemical_compound_source 'Molinello, Val Graveglia, Liguria, Italy' _chemical_formula_sum 'Mn5.85 Ca.15 Si5.23 V.595 As.175 O19 H' _cell_length_a 6.7079 _cell_length_b 28.8700 _cell_length_c 7.5754 _cell_angle_alpha 90 _cell_angle_beta 95.309 _cell_angle_gamma 90 _cell_volume 1460.737 _exptl_crystal_density_diffrn 3.741 _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 0.37011 0.02233 0.15464 1.00000 0.01270 Mn2 0.68234 0.31735 0.02437 1.00000 0.01340 Mn3 0.45590 0.13620 0.22327 1.00000 0.01350 Mn4 0.66860 0.08722 0.91799 1.00000 0.01430 Mn5 0.14129 0.07612 0.44308 0.85000 0.01650 Ca5 0.14129 0.07612 0.44308 0.15000 0.01650 Mn6 0.47417 0.25292 0.31001 1.00000 0.01620 SiT1 0.69630 0.16640 0.59000 1.00000 0.01210 SiT2 0.64270 0.06206 0.51550 1.00000 0.01150 SiT3 0.86460 0.01194 0.22830 1.00000 0.01080 SiT4 0.81580 -0.09424 0.16390 1.00000 0.01090 SiT5 1.03650 -0.14586 -0.11450 1.00000 0.01180 VT6 0.49437 0.21308 0.88117 0.59500 0.01310 AsT6 0.49437 0.21308 0.88117 0.17500 0.01310 SiT6 0.49437 0.21308 0.88117 0.23000 0.01310 O1 0.65740 0.25717 0.85810 1.00000 0.01580 O2 0.45150 0.20247 1.08810 1.00000 0.01650 O3 0.27860 0.22578 0.76030 1.00000 0.02000 O4 0.60850 0.16409 0.78790 1.00000 0.01440 O5 0.51420 0.18465 0.45170 1.00000 0.01470 O6 0.89250 0.19769 0.60310 1.00000 0.01460 O7 0.75590 0.11254 0.54890 1.00000 0.01680 O8 0.44900 0.06951 0.37550 1.00000 0.01220 O9 0.60000 0.04212 0.70550 1.00000 0.01510 O10 0.80390 0.02901 0.42410 1.00000 0.01780 O11 1.07460 0.03675 0.21020 1.00000 0.01560 O12 0.68780 0.02268 0.07510 1.00000 0.01310 O13 0.89560 -0.04391 0.24310 1.00000 0.01840 O14 0.63090 -0.09010 0.01230 1.00000 0.01350 O15 0.77740 -0.12089 0.34250 1.00000 0.01400 O16 1.00270 -0.11709 0.06830 1.00000 0.01580 O17 1.25310 -0.12827 -0.15350 1.00000 0.01500 O18 0.86490 -0.13940 -0.27710 1.00000 0.01210 O19 1.02680 -0.20114 -0.05320 1.00000 0.01870 H19 0.95400 -0.21700 -0.15400 1.00000 0.05000 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 0.01080 0.01250 0.01560 -0.00030 0.00540 -0.00130 Mn2 0.01320 0.01330 0.01440 -0.00090 0.00530 -0.00080 Mn3 0.01020 0.01380 0.01710 0.00000 0.00500 -0.00070 Mn4 0.01170 0.01520 0.01680 -0.00160 0.00490 -0.00230 Mn5 0.01580 0.01670 0.01740 -0.00100 0.00410 -0.00340 Ca5 0.01580 0.01670 0.01740 -0.00100 0.00410 -0.00340 Mn6 0.01320 0.01480 0.02120 0.00000 0.00610 0.00260 SiT1 0.00890 0.01230 0.01570 -0.00080 0.00440 0.00060 SiT2 0.00910 0.01180 0.01410 0.00050 0.00400 0.00030 SiT3 0.00780 0.01220 0.01290 0.00040 0.00370 -0.00010 SiT4 0.00890 0.01180 0.01250 0.00040 0.00390 0.00040 SiT5 0.00780 0.01220 0.01580 -0.00010 0.00420 -0.00050 VT6 0.01100 0.01290 0.01610 -0.00050 0.00560 -0.00040 AsT6 0.01100 0.01290 0.01610 -0.00050 0.00560 -0.00040 SiT6 0.01100 0.01290 0.01610 -0.00050 0.00560 -0.00040 O1 0.01400 0.01600 0.01900 -0.00410 0.00850 -0.00280 O2 0.02100 0.01600 0.01400 0.00020 0.00580 0.00290 O3 0.01700 0.02200 0.02200 0.00430 0.00310 -0.00200 O4 0.01400 0.01500 0.01500 -0.00320 0.00410 -0.00020 O5 0.01500 0.01500 0.01400 -0.00010 0.00240 -0.00070 O6 0.01300 0.01600 0.01600 -0.00240 0.00460 -0.00240 O7 0.01160 0.01200 0.02700 -0.00320 0.00340 -0.00030 O8 0.01230 0.01200 0.01300 -0.00050 0.00530 0.00100 O9 0.01300 0.01400 0.01900 0.00150 0.00470 0.00130 O10 0.01600 0.02200 0.01500 0.00480 0.00280 -0.00020 O11 0.00830 0.01400 0.02500 -0.00220 0.00620 0.00230 O12 0.01170 0.01120 0.01700 0.00010 0.00360 -0.00140 O13 0.01600 0.00900 0.02900 -0.00040 0.00130 -0.00450 O14 0.01110 0.01600 0.01400 0.00110 0.00420 -0.00130 O15 0.01600 0.01700 0.01000 0.00040 0.00710 0.00040 O16 0.01260 0.01700 0.01900 0.00260 0.00560 -0.00450 O17 0.00870 0.02300 0.01400 -0.00020 0.00530 -0.00210 O18 0.01120 0.01400 0.01100 0.00140 0.00130 0.00020 O19 0.02600 0.01600 0.01400 -0.00320 0.00170 -0.00240