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 0018460 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Na4 Mg V10 O51.82 H47.64' _cell_length_a 9.0425 _cell_length_b 11.3303 _cell_length_c 11.7353 _cell_angle_alpha 105.222 _cell_angle_beta 97.377 _cell_angle_gamma 100.791 _cell_volume 1119.459 _exptl_crystal_density_diffrn 2.229 _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 0.04080 Na2 0.28638 0.40537 0.70452 1.00000 0.04280 Na3 0.50000 0.50000 0.00000 1.00000 0.03350 Mg1 0.50000 0.00000 0.50000 1.00000 0.02630 V1 0.83596 0.74497 0.75465 1.00000 0.02424 V2 0.18295 0.84113 0.79384 1.00000 0.02460 V3 0.03857 0.76811 0.99849 1.00000 0.01924 V4 0.81256 0.94733 0.97807 1.00000 0.01611 V5 0.97200 0.02589 0.77571 1.00000 0.01931 O1 0.70360 0.63652 0.66035 1.00000 0.03970 O2 0.70196 0.82217 0.86861 1.00000 0.02360 O3 0.82631 0.88103 0.69383 1.00000 0.02520 O4 0.01290 0.72617 0.69917 1.00000 0.02970 O5 0.88645 0.67025 0.87581 1.00000 0.02390 O6 0.83030 0.06848 0.89225 1.00000 0.01870 O7 0.13044 0.96593 0.72610 1.00000 0.02480 O8 0.18995 0.75544 0.90835 1.00000 0.02570 O9 0.89011 0.85207 0.07876 1.00000 0.01690 O10 0.94441 0.11931 0.69616 1.00000 0.02910 O11 0.32200 0.80842 0.72721 1.00000 0.03740 O12 0.06696 0.67647 0.07938 1.00000 0.03040 O13 0.00329 0.90959 0.90089 1.00000 0.01700 O14 0.30389 0.99325 0.93135 1.00000 0.02350 OW1 0.51340 0.37056 0.63290 1.00000 0.04480 H1A 0.52100 0.29680 0.60300 1.00000 0.05400 H1B 0.57800 0.39700 0.69760 1.00000 0.05400 OW2 0.30090 0.55030 0.59170 1.00000 0.05530 H2A 0.21900 0.53500 0.53900 1.00000 0.06600 H2B 0.30600 0.62000 0.64300 1.00000 0.06600 OW3 0.14310 0.21150 0.55469 1.00000 0.04370 H3A 0.12000 0.19300 0.47910 1.00000 0.05200 H3B 0.06400 0.18200 0.57900 1.00000 0.05200 OW4 0.06450 0.45930 0.76860 1.00000 0.05770 H4A 0.02300 0.41900 0.81200 1.00000 0.06900 H4B 0.05200 0.53240 0.79700 1.00000 0.06900 OW5 0.42970 0.61851 0.86666 1.00000 0.03680 H5A 0.36500 0.66100 0.88400 1.00000 0.04400 H5B 0.50500 0.67400 0.86600 1.00000 0.04400 OW6 0.33930 0.30988 0.85774 1.00000 0.03490 H6A 0.26700 0.26400 0.87500 1.00000 0.04200 H6B 0.39900 0.26200 0.84800 1.00000 0.04200 OW7 0.68970 0.45484 0.87850 1.00000 0.04150 H7A 0.74800 0.52330 0.88300 1.00000 0.05000 H7B 0.74700 0.41500 0.90700 1.00000 0.05000 OW8 0.63470 0.14362 0.64575 1.00000 0.04040 H8A 0.60500 0.14400 0.71170 1.00000 0.04800 H8B 0.72970 0.15500 0.64500 1.00000 0.04800 OW9 0.31200 0.03070 0.57329 1.00000 0.04280 H9A 0.26700 0.00300 0.62300 1.00000 0.05100 H9B 0.27400 0.09300 0.57600 1.00000 0.05100 OW10 0.46470 0.13222 0.41227 1.00000 0.03390 H10A 0.52300 0.14200 0.36400 1.00000 0.04100 H10B 0.37530 0.12300 0.37600 1.00000 0.04100 OW11 0.54280 0.14010 0.86016 1.00000 0.04010 H11A 0.47300 0.09000 0.87700 1.00000 0.04800 H11B 0.62300 0.13200 0.89800 1.00000 0.04800 Wat12A 0.87750 0.34730 0.53850 0.26000 0.10200 Wat12B 0.96430 0.43800 0.52290 0.65000 0.09000 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 0.03580 0.04730 0.02750 0.00370 0.00420 -0.00740 Na2 0.04940 0.04710 0.04010 0.01870 0.01800 0.01570 Na3 0.03220 0.03300 0.03580 0.01290 0.00610 0.00520 Mg1 0.02460 0.02930 0.03120 0.01450 0.01090 0.00930 V1 0.02800 0.01904 0.01970 0.00230 0.00178 -0.00240 V2 0.02820 0.02150 0.02830 0.00740 0.01661 0.00811 V3 0.02220 0.01564 0.02300 0.00847 0.00724 0.00569 V4 0.01277 0.01633 0.02017 0.00745 0.00407 0.00198 V5 0.02280 0.01971 0.01627 0.00785 0.00428 0.00284 O1 0.04480 0.02890 0.03040 0.00020 -0.00270 -0.00900 O2 0.01830 0.02240 0.02740 0.00860 0.00150 -0.00160 O3 0.02780 0.02480 0.01820 0.00610 -0.00090 -0.00180 O4 0.03990 0.02200 0.02450 0.00140 0.01370 0.00340 O5 0.02840 0.01590 0.02640 0.00590 0.00750 0.00160 O6 0.01490 0.02030 0.02280 0.01080 0.00290 0.00310 O7 0.03050 0.02440 0.02300 0.00950 0.01300 0.00600 O8 0.02640 0.02200 0.03610 0.01210 0.01610 0.01140 O9 0.01620 0.01590 0.01990 0.00740 0.00520 0.00240 O10 0.03200 0.03130 0.02790 0.01700 0.00540 0.00490 O11 0.04080 0.03410 0.04660 0.01350 0.02970 0.01430 O12 0.03490 0.02670 0.03950 0.01960 0.01210 0.01300 O13 0.01650 0.01620 0.01900 0.00640 0.00520 0.00290 O14 0.01850 0.02410 0.03140 0.01080 0.01040 0.00560 OW1 0.04760 0.03160 0.05550 0.01040 0.01560 0.00910 OW2 0.07790 0.04470 0.04980 0.01170 0.02690 0.02260 OW3 0.05030 0.05290 0.03120 0.01530 0.01610 0.00960 OW4 0.07550 0.04650 0.07350 0.02910 0.04910 0.02830 OW5 0.03430 0.03500 0.04590 0.01640 0.01090 0.01110 OW6 0.03080 0.03120 0.04640 0.01840 0.01300 0.00260 OW7 0.03010 0.03180 0.07040 0.02550 0.01440 0.00740 OW8 0.03360 0.04310 0.04430 0.01070 0.00760 0.01150 OW9 0.04320 0.05650 0.05270 0.03610 0.03130 0.02590 OW10 0.02760 0.04680 0.04000 0.02750 0.01320 0.01350 OW11 0.02440 0.05180 0.05070 0.02940 0.00470 0.00600 Wat12A 0.08200 0.14600 0.08700 0.03100 0.00900 0.05900 Wat12B 0.07300 0.08700 0.09300 -0.00100 -0.00900 0.03100