data_global _chemical_name_mineral 'Gunterite' loop_ _publ_author_name 'Kampf A R' 'Hughes J M' 'Marty J' 'Nash B' _journal_name_full 'The Canadian Mineralogist' _journal_volume 49 _journal_year 2011 _journal_page_first 1243 _journal_page_last 1251 _publ_section_title ; Gunterite, Na4(H2O)16(H2V10O28)*6H2O, a new mineral species with a doubly-protonated decavanadate polyanion: crystal structure and descriptive mineralogy ; _database_code_amcsd 0018627 _chemical_compound_source 'West Sunday mine, San Miguel County, Colorado, USA' _chemical_formula_sum 'Na1.56 Ca.44 V5 O25 H22' _cell_length_a 19.848 _cell_length_b 10.1889 _cell_length_c 13.1184 _cell_angle_alpha 90 _cell_angle_beta 130.187 _cell_angle_gamma 90 _cell_volume 2026.682 _exptl_crystal_density_diffrn 2.394 _symmetry_space_group_name_H-M 'C 1 2/m 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,z' '1/2+x,1/2-y,z' '-x,y,-z' '1/2-x,1/2+y,-z' '-x,-y,-z' '1/2-x,1/2-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 0.31340 0.50000 0.04010 1.00000 0.06600 Na2 0.62300 0.50000 0.34400 0.56000 0.05600 Ca2 0.66930 0.50000 0.41300 0.44000 0.05200 V1 0.00000 0.33860 0.50000 1.00000 0.03370 V2 0.93435 0.50000 0.62850 1.00000 0.03680 V3 0.82092 0.50000 0.32230 1.00000 0.03670 V4 0.88655 0.34890 0.19510 1.00000 0.03920 O1 0.73380 0.50000 0.30920 1.00000 0.04500 O2 0.84540 0.50000 0.60880 1.00000 0.04600 O3 0.94940 0.23690 0.36440 1.00000 0.03700 O4 0.84770 0.50000 0.09400 1.00000 0.03900 O5 0.05040 0.50000 0.63370 1.00000 0.03300 O6 0.89770 0.62220 0.48110 1.00000 0.03300 O7 0.99950 0.63170 0.74890 1.00000 0.04100 O8 0.84910 0.23040 0.08910 1.00000 0.04800 O9 0.79910 0.36850 0.21020 1.00000 0.03700 OW1 0.41610 0.50000 0.00500 1.00000 0.07300 OW2 0.32110 0.50000 0.23690 1.00000 0.09900 OW3 0.56510 0.66500 0.20310 1.00000 0.10800 OW4 0.70110 0.67730 0.53260 1.00000 0.08400 OW5 0.52700 0.50000 0.37600 1.00000 0.22300 OW6 0.66930 0.19470 0.16830 1.00000 0.08900 OW7 0.58300 0.00000 0.02600 1.00000 0.18300 OW8 0.76000 0.50000 0.68400 1.00000 0.13400 H1A 0.39850 0.43920 0.02750 1.00000 2.00000 H2A 0.38330 0.50000 0.25300 1.00000 0.11900 H2B 0.37240 0.50000 0.32860 1.00000 0.11900 H3A 0.61070 0.68360 0.27630 1.00000 0.12900 H3B 0.54090 0.73020 0.20240 1.00000 0.12900 H4A 0.70650 0.64720 0.60030 1.00000 0.04000 H4B 0.66340 0.72690 0.53180 1.00000 0.13000 H5 0.50690 0.42890 0.37730 1.00000 0.40000 H6A 0.64330 0.27060 0.12870 1.00000 0.13000 H6B 0.72300 0.21300 0.19520 1.00000 0.27000 H7A 0.55820 0.00000 -0.05970 1.00000 0.01000 H7B 0.52590 0.00000 -0.00780 1.00000 0.07000 H8A 0.80000 0.50000 0.67000 1.00000 2.00000 H8B 0.71000 0.50000 0.60000 1.00000 2.00000 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 0.05900 0.04700 0.09800 0.00000 0.05300 0.00000 Na2 0.04500 0.04400 0.09000 0.00000 0.04600 0.00000 Ca2 0.04500 0.04400 0.08300 0.00000 0.04800 0.00000 V1 0.03030 0.02800 0.04900 0.00000 0.02840 0.00000 V2 0.03100 0.03550 0.05100 0.00000 0.02970 0.00000 V3 0.02890 0.03550 0.05100 0.00000 0.02800 0.00000 V4 0.03610 0.03390 0.05040 -0.00100 0.02910 -0.00230 O1 0.03300 0.04700 0.05500 0.00000 0.02900 0.00000 O2 0.04200 0.04900 0.06100 0.00000 0.04000 0.00000 O3 0.03500 0.03300 0.05000 -0.00300 0.03000 -0.00300 O4 0.04100 0.02700 0.04900 0.00000 0.02900 0.00000 O5 0.03100 0.02900 0.04900 0.00000 0.03000 0.00000 O6 0.02900 0.02700 0.05000 0.00100 0.02800 -0.00100 O7 0.03800 0.03300 0.05700 -0.00100 0.03300 -0.00400 O8 0.04800 0.03600 0.06100 -0.00400 0.03500 -0.00900 O9 0.03300 0.03600 0.04900 -0.00200 0.02900 -0.00400 OW1 0.06200 0.06500 0.09200 0.00000 0.05000 0.00000 OW2 0.10700 0.10200 0.10000 0.00000 0.07200 0.00000 OW3 0.13300 0.04900 0.21500 -0.00600 0.14600 -0.02500 OW4 0.08200 0.07000 0.12600 0.02500 0.07900 0.01400 OW5 0.32000 0.05600 0.56000 0.00000 0.41000 0.00000 OW6 0.09100 0.08500 0.10900 0.00900 0.07400 0.01500 OW7 0.37000 0.09300 0.14000 0.00000 0.19000 0.00000 OW8 0.16600 0.10400 0.19000 0.00000 0.14000 0.00000