data_global _chemical_name_mineral 'Huemulite' loop_ _publ_author_name 'Colombo F' 'Baggio R' 'Kampf A R' _journal_name_full 'The Canadian Mineralogist' _journal_volume 49 _journal_year 2011 _journal_page_first 849 _journal_page_last 864 _publ_section_title ; The crystal structure of the elusive huemulite ; _database_code_amcsd 0018461 _chemical_compound_source 'West Sunday mine, Utah, USA' _chemical_formula_sum 'Na4 Mg V10 O51.72 H47.44' _cell_length_a 9.0453 _cell_length_b 11.3337 _cell_length_c 11.7372 _cell_angle_alpha 105.223 _cell_angle_beta 97.383 _cell_angle_gamma 100.790 _cell_volume 1120.298 _exptl_crystal_density_diffrn 2.225 _symmetry_space_group_name_H-M 'P -1' loop_ _space_group_symop_operation_xyz 'x,y,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 Na1 0.50000 0.50000 0.50000 1.00000 0.04430 Na2 0.28622 0.40535 0.70437 1.00000 0.04690 Na3 0.50000 0.50000 0.00000 1.00000 0.03720 Mg1 0.50000 0.00000 0.50000 1.00000 0.02950 V1 0.83583 0.74493 0.75461 1.00000 0.02819 V2 0.18297 0.84107 0.79391 1.00000 0.02845 V3 0.03858 0.76814 0.99854 1.00000 0.02289 V4 0.81258 0.94732 0.97815 1.00000 0.01973 V5 0.97184 0.02587 0.77563 1.00000 0.02316 O1 0.70340 0.63650 0.66040 1.00000 0.04370 O2 0.70210 0.82217 0.86874 1.00000 0.02660 O3 0.82640 0.88089 0.69397 1.00000 0.02820 O4 0.01340 0.72612 0.69966 1.00000 0.03290 O5 0.88660 0.67004 0.87591 1.00000 0.02940 O6 0.83062 0.06803 0.89220 1.00000 0.02200 O7 0.13050 0.96598 0.72635 1.00000 0.02820 O8 0.18960 0.75564 0.90795 1.00000 0.02960 O9 0.89051 0.85238 0.07903 1.00000 0.02120 O10 0.94480 0.11888 0.69620 1.00000 0.03270 O11 0.32180 0.80820 0.72720 1.00000 0.04040 O12 0.06700 0.67687 0.07928 1.00000 0.03320 O13 0.00340 0.90933 0.90088 1.00000 0.02200 O14 0.30360 0.99306 0.93123 1.00000 0.02610 OW1 0.51280 0.37040 0.63280 1.00000 0.04880 H1A 0.52200 0.29760 0.60000 1.00000 0.05900 H1B 0.57300 0.38800 0.69900 1.00000 0.05900 OW2 0.30050 0.55020 0.59130 1.00000 0.06010 H2A 0.22000 0.53700 0.53800 1.00000 0.07200 H2B 0.29600 0.61900 0.64000 1.00000 0.07200 OW3 0.14240 0.21140 0.55460 1.00000 0.04830 H3A 0.12600 0.18900 0.47860 1.00000 0.05800 H3B 0.06500 0.17800 0.57700 1.00000 0.05800 OW4 0.06410 0.45960 0.76900 1.00000 0.06090 H4A 0.03000 0.42000 0.81500 1.00000 0.07300 H4B 0.03800 0.52800 0.79300 1.00000 0.07300 OW5 0.42890 0.61850 0.86640 1.00000 0.04060 H5A 0.36200 0.65900 0.88500 1.00000 0.04900 H5B 0.50800 0.67400 0.87500 1.00000 0.04900 OW6 0.33940 0.30950 0.85750 1.00000 0.03820 H6A 0.26600 0.26400 0.87500 1.00000 0.04600 H6B 0.40200 0.26300 0.85500 1.00000 0.04600 OW7 0.68960 0.45510 0.87860 1.00000 0.04590 H7A 0.74800 0.52550 0.88900 1.00000 0.05500 H7B 0.74800 0.41300 0.90300 1.00000 0.05500 OW8 0.63480 0.14330 0.64610 1.00000 0.04470 H8A 0.62600 0.16500 0.71890 1.00000 0.05400 H8B 0.70000 0.15400 0.60100 1.00000 0.05400 OW9 0.31240 0.03040 0.57290 1.00000 0.04680 H9A 0.27000 0.00500 0.62500 1.00000 0.05600 H9B 0.27100 0.09100 0.58100 1.00000 0.05600 OW10 0.46440 0.13230 0.41270 1.00000 0.03730 H10A 0.51400 0.13500 0.35700 1.00000 0.04500 H10B 0.37330 0.12300 0.37800 1.00000 0.04500 OW11 0.54270 0.13980 0.86010 1.00000 0.04370 H11A 0.48100 0.09600 0.89000 1.00000 0.05200 H11B 0.62500 0.13300 0.89800 1.00000 0.05200 Wat12A 0.87660 0.34470 0.53970 0.29000 0.11100 Wat12B 0.96500 0.43700 0.52250 0.57000 0.10000 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 Na1 0.04060 0.05000 0.03060 0.00510 0.00530 -0.00710 Na2 0.05490 0.04930 0.04520 0.02090 0.01940 0.01670 Na3 0.03740 0.03570 0.03970 0.01520 0.00680 0.00590 Mg1 0.02780 0.03170 0.03610 0.01730 0.01120 0.00990 V1 0.03320 0.02150 0.02460 0.00440 0.00300 -0.00160 V2 0.03340 0.02450 0.03270 0.00990 0.01790 0.00910 V3 0.02660 0.01830 0.02750 0.01060 0.00870 0.00639 V4 0.01750 0.01880 0.02440 0.00930 0.00524 0.00257 V5 0.02740 0.02260 0.02100 0.01000 0.00590 0.00336 O1 0.04800 0.03230 0.03500 0.00180 -0.00280 -0.01000 O2 0.02110 0.02610 0.02940 0.00950 0.00110 -0.00170 O3 0.03150 0.02820 0.02000 0.00770 -0.00130 -0.00140 O4 0.04410 0.02450 0.02880 0.00380 0.01460 0.00540 O5 0.03380 0.01920 0.03560 0.00960 0.01110 0.00180 O6 0.01850 0.02290 0.02700 0.01210 0.00390 0.00350 O7 0.03540 0.02670 0.02660 0.01140 0.01510 0.00600 O8 0.03060 0.02300 0.04180 0.01350 0.01610 0.01030 O9 0.02160 0.01770 0.02660 0.00980 0.00830 0.00250 O10 0.03580 0.03520 0.03110 0.01870 0.00590 0.00500 O11 0.04510 0.03690 0.05040 0.01630 0.03080 0.01660 O12 0.03900 0.02850 0.04110 0.02080 0.01130 0.01210 O13 0.02530 0.01840 0.02490 0.00880 0.00900 0.00470 O14 0.02290 0.02680 0.03370 0.01340 0.01200 0.00680 OW1 0.05630 0.03420 0.05950 0.01430 0.01890 0.01270 OW2 0.08700 0.04660 0.05500 0.01380 0.03020 0.02600 OW3 0.05590 0.05320 0.03930 0.01670 0.01890 0.00970 OW4 0.07930 0.04940 0.07800 0.03210 0.05180 0.03010 OW5 0.03810 0.03810 0.05050 0.01790 0.01280 0.01110 OW6 0.03610 0.03210 0.05080 0.01940 0.01440 0.00410 OW7 0.03470 0.03500 0.07580 0.02700 0.01490 0.00850 OW8 0.04530 0.04440 0.04530 0.01080 0.01260 0.01320 OW9 0.04650 0.05820 0.05950 0.03770 0.03150 0.02630 OW10 0.03020 0.05000 0.04370 0.02780 0.01360 0.01350 OW11 0.03050 0.05470 0.05400 0.03130 0.00650 0.00860 Wat12A 0.09000 0.15600 0.10000 0.04200 0.01500 0.05800 Wat12B 0.08500 0.10500 0.11500 0.02000 0.01100 0.05700