data_global _amcsd_formula_title 'NaV3(SO4)2(OD)6' loop_ _publ_author_name 'Grohol D' 'Huang Qingzhen' 'Toby B H' 'Lynn J W' 'Lee Y S' 'Nocera D G' _journal_name_full 'Physical Review' _journal_volume B68 _journal_year 2003 _journal_page_first 0944041 _journal_page_last 0944047 _publ_section_title ; Powder neutron diffraction analysis and magnetic structure of kagome-type vanadium jarosite NaV3(OD)6(SO4)2 Sample: T = 217 K ; _database_code_amcsd 0015270 _chemical_formula_sum 'Na V3 S2 D6 O14' _cell_length_a 7.27789 _cell_length_b 7.27789 _cell_length_c 16.8301 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 772.020 _exptl_crystal_density_diffrn 3.072 _symmetry_space_group_name_H-M 'R -3 m' loop_ _space_group_symop_operation_xyz 'x,y,z' '2/3+x,1/3+y,1/3+z' '1/3+x,2/3+y,2/3+z' 'x,x-y,z' '2/3+x,1/3+x-y,1/3+z' '1/3+x,2/3+x-y,2/3+z' 'y,x,-z' '2/3+y,1/3+x,1/3-z' '1/3+y,2/3+x,2/3-z' '-x+y,y,z' '2/3-x+y,1/3+y,1/3+z' '1/3-x+y,2/3+y,2/3+z' '-x,-x+y,-z' '2/3-x,1/3-x+y,1/3-z' '1/3-x,2/3-x+y,2/3-z' '-y,-x,z' '2/3-y,1/3-x,1/3+z' '1/3-y,2/3-x,2/3+z' 'x-y,-y,-z' '2/3+x-y,1/3-y,1/3-z' '1/3+x-y,2/3-y,2/3-z' 'y,-x+y,-z' '2/3+y,1/3-x+y,1/3-z' '1/3+y,2/3-x+y,2/3-z' '-x+y,-x,z' '2/3-x+y,1/3-x,1/3+z' '1/3-x+y,2/3-x,2/3+z' '-x,-y,-z' '2/3-x,1/3-y,1/3-z' '1/3-x,2/3-y,2/3-z' '-y,x-y,z' '2/3-y,1/3+x-y,1/3+z' '1/3-y,2/3+x-y,2/3+z' 'x-y,x,-z' '2/3+x-y,1/3+x,1/3-z' '1/3+x-y,2/3+x,2/3-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Na 0.00000 0.00000 0.00000 0.06740 V 0.33333 0.16667 0.16667 0.01120 S 0.00000 0.00000 0.31017 0.00860 D 0.13887 0.27775 0.56149 0.01880 O1 0.00000 0.00000 0.39685 0.00990 O2 0.22051 0.11026 0.28111 0.01100 O3 0.12695 0.25390 0.13295 0.00920 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 Na 0.08370 0.08370 0.03320 0.04180 0.00000 0.00000 V 0.00970 0.01170 0.01080 0.00486 -0.00020 -0.00010 S 0.00950 0.00950 0.00640 0.00477 0.00000 0.00000 D 0.01630 0.01570 0.02420 0.00790 0.00550 0.01110 O1 0.01180 0.01180 0.00610 0.00590 0.00000 0.00000 O2 0.00760 0.01320 0.00830 0.00380 0.00060 0.00030 O3 0.00790 0.00780 0.01170 0.00390 0.00150 0.00310