data_global _chemical_name_mineral 'Oxy-dravite' loop_ _publ_author_name 'Bloodaxe E S' 'Hughes J M' 'Dyar M D' 'Grew E S' 'Guidotti C V' _journal_name_full 'American Mineralogist' _journal_volume 84 _journal_year 1999 _journal_page_first 922 _journal_page_last 928 _publ_section_title ; Linking structure and chemistry in the schorl-dravite series Sample LCW2356 ; _database_code_amcsd 0002240 _chemical_compound_source 'Dunton mine, Newry, Oxford County, Maine, USA' _chemical_formula_sum 'Na.418 Ca.37 K.027 Mg2.538 Fe.549 Al6.072 Ti.036 V.009 Li.006 Cr.009 Si6 B3 O30.866 F.134 H3.018' _cell_length_a 15.915 _cell_length_b 15.915 _cell_length_c 7.187 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 1576.491 _exptl_crystal_density_diffrn 3.112 _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' '-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_occupancy NaX 0.00000 0.00000 0.25000 0.41800 CaX 0.00000 0.00000 0.25000 0.37000 KX 0.00000 0.00000 0.25000 0.02700 MgY 0.27110 0.54220 0.31960 0.50600 FeY 0.27110 0.54220 0.31960 0.18300 AlY 0.27110 0.54220 0.31960 0.36400 TiY 0.27110 0.54220 0.31960 0.01200 VY 0.27110 0.54220 0.31960 0.00300 LiY 0.27110 0.54220 0.31960 0.00200 CrY 0.27110 0.54220 0.31960 0.00300 AlZ 0.29793 0.26154 0.63120 0.83000 MgZ 0.29793 0.26154 0.63120 0.17000 SiT 0.19192 0.18999 0.01930 1.00000 B 0.10970 0.21940 0.47140 1.00000 O1 0.00000 0.00000 0.79330 0.84800 O-H1 0.00000 0.00000 0.79330 0.01800 F1 0.00000 0.00000 0.79330 0.13400 O2 0.06070 0.12140 0.50180 1.00000 O-H3 0.26490 0.13245 0.53010 1.00000 O4 0.09280 0.18560 0.09080 1.00000 O5 0.18310 0.09155 0.11150 1.00000 O6 0.19580 0.18570 0.79650 1.00000 O7 0.28530 0.28490 0.09860 1.00000 O8 0.20910 0.26960 0.45990 1.00000 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 NaX 0.01155 0.01155 0.01675 0.00577 0.00000 0.00000 CaX 0.01155 0.01155 0.01675 0.00577 0.00000 0.00000 KX 0.01155 0.01155 0.01675 0.00577 0.00000 0.00000 MgY 0.00914 0.01097 0.01649 0.00549 0.00193 0.00386 FeY 0.00914 0.01097 0.01649 0.00549 0.00193 0.00386 AlY 0.00914 0.01097 0.01649 0.00549 0.00193 0.00386 TiY 0.00914 0.01097 0.01649 0.00549 0.00193 0.00386 VY 0.00914 0.01097 0.01649 0.00549 0.00193 0.00386 LiY 0.00914 0.01097 0.01649 0.00549 0.00193 0.00386 CrY 0.00914 0.01097 0.01649 0.00549 0.00193 0.00386 AlZ 0.00510 0.00539 0.00550 0.00255 -0.00025 0.00000 MgZ 0.00510 0.00539 0.00550 0.00255 -0.00025 0.00000 SiT 0.00539 0.00510 0.00584 0.00255 0.00013 -0.00073 B 0.00770 0.01155 0.00523 0.00577 -0.00075 -0.00151 O1 0.01347 0.01347 0.00759 0.00674 0.00000 0.00000 O-H1 0.01347 0.01347 0.00759 0.00674 0.00000 0.00000 F1 0.01347 0.01347 0.00759 0.00674 0.00000 0.00000 O2 0.01251 0.00866 0.01544 0.00433 0.00025 0.00050 O-H3 0.02502 0.01347 0.00576 0.01251 0.00075 0.00038 O4 0.00866 0.01636 0.00968 0.00818 -0.00050 -0.00100 O5 0.01636 0.00731 0.01178 0.00818 0.00125 0.00063 O6 0.01010 0.01030 0.00680 0.00568 -0.00176 -0.00125 O7 0.00828 0.00780 0.01021 0.00284 -0.00125 -0.00100 O8 0.00606 0.00847 0.01282 0.00342 0.00050 0.00151