data_global _chemical_name_mineral 'Fluor-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 #32008 ; _database_code_amcsd 0002246 _chemical_compound_source 'Tait farm, Dungannon Township, Hastings County, Ontario, Canada' _chemical_formula_sum 'Na.471 Ca.368 K.029 Mg2.292 Fe1.143 Mn.012 Al5.439 Ti.033 Li.018 Si6 B3 F.495 O30.505 H3.02' _cell_length_a 15.965 _cell_length_b 15.965 _cell_length_c 7.199 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 1589.061 _exptl_crystal_density_diffrn 3.125 _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 0.47100 CaX 0.00000 0.00000 0.25000 0.36800 KX 0.00000 0.00000 0.25000 0.02900 MgY 0.27140 0.54280 0.32230 0.46000 Fe2Y 0.27140 0.54280 0.32230 0.09300 MnY 0.27140 0.54280 0.32230 0.00400 Fe3Y 0.27140 0.54280 0.32230 0.28800 AlY 0.27140 0.54280 0.32230 0.11700 TiY 0.27140 0.54280 0.32230 0.01100 LiY 0.27140 0.54280 0.32230 0.00600 AlZ 0.29804 0.26164 0.63460 0.84800 MgZ 0.29804 0.26164 0.63460 0.15200 SiT 0.19175 0.18997 0.02230 1.00000 B 0.11020 0.22040 0.47450 1.00000 F1 0.00000 0.00000 0.80010 0.49500 O-H1 0.00000 0.00000 0.80010 0.02000 O1 0.00000 0.00000 0.80010 0.48500 O2 0.06090 0.12180 0.50050 1.00000 O-H3 0.26780 0.13390 0.53380 1.00000 O4 0.09220 0.18440 0.09310 1.00000 O5 0.18350 0.09175 0.11330 1.00000 O6 0.19600 0.18660 0.79970 1.00000 O7 0.28470 0.28460 0.10270 1.00000 O8 0.20970 0.27020 0.46390 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 0.01162 0.01162 0.01181 0.00581 0.00000 0.00000 CaX 0.01162 0.01162 0.01181 0.00581 0.00000 0.00000 KX 0.01162 0.01162 0.01181 0.00581 0.00000 0.00000 MgY 0.00746 0.01007 0.01260 0.00504 0.00199 0.00398 Fe2Y 0.00746 0.01007 0.01260 0.00504 0.00199 0.00398 MnY 0.00746 0.01007 0.01260 0.00504 0.00199 0.00398 Fe3Y 0.00746 0.01007 0.01260 0.00504 0.00199 0.00398 AlY 0.00746 0.01007 0.01260 0.00504 0.00199 0.00398 TiY 0.00746 0.01007 0.01260 0.00504 0.00199 0.00398 LiY 0.00746 0.01007 0.01260 0.00504 0.00199 0.00398 AlZ 0.00426 0.00387 0.00459 0.00218 -0.00055 -0.00013 MgZ 0.00426 0.00387 0.00459 0.00218 -0.00055 -0.00013 SiT 0.00523 0.00542 0.00638 0.00242 -0.00010 -0.00053 B 0.00872 0.00775 0.00656 0.00387 0.00025 0.00050 F1 0.01065 0.01065 0.01339 0.00533 0.00000 0.00000 O-H1 0.01065 0.01065 0.01339 0.00533 0.00000 0.00000 O1 0.01065 0.01065 0.01339 0.00533 0.00000 0.00000 O2 0.01046 0.00872 0.01339 0.00436 0.00050 0.00101 O-H3 0.01840 0.01104 0.00735 0.00920 0.00050 0.00025 O4 0.00910 0.01646 0.00814 0.00823 -0.00076 -0.00151 O5 0.01646 0.00620 0.01076 0.00823 0.00227 0.00113 O6 0.01133 0.00968 0.00709 0.00600 -0.00050 -0.00126 O7 0.00813 0.00872 0.01024 0.00208 -0.00151 -0.00101 O8 0.00726 0.00920 0.01602 0.00497 0.00076 0.00303