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