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 Ru-T18-92 ; _database_code_amcsd 0002245 _chemical_compound_source 'Rumford, Oxford County, Maine, USA' _chemical_formula_sum 'Na.626 Ca.061 K.031 Mg1.734 Fe.789 Al6.318 Ti.123 Cr.006 V.009 Li.006 Mn.006 Si6 B3 O30.669 F.331 H2.682' _cell_length_a 15.945 _cell_length_b 15.945 _cell_length_c 7.169 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 1578.477 _exptl_crystal_density_diffrn 3.100 _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 0.62600 CaX 0.00000 0.00000 0.25000 0.06100 KX 0.00000 0.00000 0.25000 0.03100 MgY 0.27103 0.54206 0.31510 0.36600 Fe2Y 0.27103 0.54206 0.31510 0.17600 AlY 0.27103 0.54206 0.31510 0.31800 Fe3Y 0.27103 0.54206 0.31510 0.08700 TiY 0.27103 0.54206 0.31510 0.04100 CrY 0.27103 0.54206 0.31510 0.00200 VY 0.27103 0.54206 0.31510 0.00300 LiY 0.27103 0.54206 0.31510 0.00200 MnY 0.27103 0.54206 0.31510 0.00200 AlZ 0.29813 0.26163 0.63000 0.89400 MgZ 0.29813 0.26163 0.63000 0.10600 SiT 0.19181 0.18982 0.01880 1.00000 B 0.11020 0.22040 0.47330 1.00000 O1 0.00000 0.00000 0.79540 0.66900 F1 0.00000 0.00000 0.79540 0.33100 O2 0.06143 0.12286 0.50410 1.00000 O3 0.26600 0.13300 0.52830 0.10600 O-H3 0.26600 0.13300 0.52830 0.89400 O4 0.09310 0.18620 0.08880 1.00000 O5 0.18590 0.09295 0.11060 1.00000 O6 0.19660 0.18640 0.79470 1.00000 O7 0.28510 0.28540 0.09790 1.00000 O8 0.20970 0.27050 0.45960 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 0.01835 0.01835 0.02005 0.00918 0.00000 0.00000 CaX 0.01835 0.01835 0.02005 0.00918 0.00000 0.00000 KX 0.01835 0.01835 0.02005 0.00918 0.00000 0.00000 MgY 0.00686 0.00937 0.01380 0.00469 0.00120 0.00241 Fe2Y 0.00686 0.00937 0.01380 0.00469 0.00120 0.00241 AlY 0.00686 0.00937 0.01380 0.00469 0.00120 0.00241 Fe3Y 0.00686 0.00937 0.01380 0.00469 0.00120 0.00241 TiY 0.00686 0.00937 0.01380 0.00469 0.00120 0.00241 CrY 0.00686 0.00937 0.01380 0.00469 0.00120 0.00241 VY 0.00686 0.00937 0.01380 0.00469 0.00120 0.00241 LiY 0.00686 0.00937 0.01380 0.00469 0.00120 0.00241 MnY 0.00686 0.00937 0.01380 0.00469 0.00120 0.00241 AlZ 0.00570 0.00502 0.00601 0.00251 0.00000 0.00028 MgZ 0.00570 0.00502 0.00601 0.00251 0.00000 0.00028 SiT 0.00599 0.00522 0.00651 0.00266 -0.00005 -0.00073 B 0.00869 0.00773 0.00703 0.00386 -0.00025 -0.00050 O1 0.01739 0.01739 0.01302 0.00869 0.00000 0.00000 F1 0.01739 0.01739 0.01302 0.00869 0.00000 0.00000 O2 0.01497 0.00773 0.01302 0.00386 0.00150 0.00301 O3 0.02222 0.01150 0.00885 0.01111 -0.00100 -0.00050 O-H3 0.02222 0.01150 0.00885 0.01111 -0.00100 -0.00050 O4 0.00792 0.01835 0.01015 0.00918 0.00000 0.00000 O5 0.01546 0.00628 0.01172 0.00773 0.00075 0.00038 O6 0.01121 0.01179 0.00651 0.00676 -0.00150 -0.00176 O7 0.00821 0.00667 0.00937 0.00232 -0.00050 -0.00125 O8 0.00686 0.00976 0.01302 0.00531 -0.00075 0.00150