data_global _chemical_name_mineral 'Fluor-schorl' 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 SmFalls ; _database_code_amcsd 0002243 _chemical_compound_source 'Small Falls pegmatite, Rumford, Oxford County, Maine, USA' _chemical_formula_sum 'Na.684 Ca.016 K.015 Fe1.047 Mg1.305 Mn.018 Al6.567 Ti.024 V.006 Li.006 Si6 B3 O30.699 F.301 H3.234' _cell_length_a 15.934 _cell_length_b 15.934 _cell_length_c 7.167 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 1575.860 _exptl_crystal_density_diffrn 3.123 _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 0.68400 CaX 0.00000 0.00000 0.25000 0.01600 KX 0.00000 0.00000 0.25000 0.01500 Fe2Y 0.27098 0.54196 0.31300 0.30700 MgY 0.27098 0.54196 0.31300 0.20100 MnY 0.27098 0.54196 0.31300 0.00600 AlY 0.27098 0.54196 0.31300 0.42300 Fe3Y 0.27098 0.54196 0.31300 0.04200 TiY 0.27098 0.54196 0.31300 0.00800 VY 0.27098 0.54196 0.31300 0.00200 LiY 0.27098 0.54196 0.31300 0.00200 AlZ 0.29811 0.26160 0.62790 0.88300 MgZ 0.29811 0.26160 0.62790 0.11700 SiT 0.19185 0.18983 0.01700 1.00000 B 0.10960 0.21920 0.47040 1.00000 O1 0.00000 0.00000 0.79150 0.46500 F1 0.00000 0.00000 0.79150 0.30100 O-H1 0.00000 0.00000 0.79150 0.23400 O2 0.06160 0.12320 0.50350 1.00000 O-H3 0.26510 0.13255 0.52710 1.00000 O4 0.09310 0.18620 0.08630 1.00000 O5 0.18610 0.09305 0.10870 1.00000 O6 0.19670 0.18620 0.79250 1.00000 O7 0.28530 0.28570 0.09540 1.00000 O8 0.20970 0.27010 0.45720 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 0.02315 0.02315 0.02498 0.01158 0.00000 0.00000 CaX 0.02315 0.02315 0.02498 0.01158 0.00000 0.00000 KX 0.02315 0.02315 0.02498 0.01158 0.00000 0.00000 Fe2Y 0.00511 0.00675 0.01015 0.00338 0.00148 0.00296 MgY 0.00511 0.00675 0.01015 0.00338 0.00148 0.00296 MnY 0.00511 0.00675 0.01015 0.00338 0.00148 0.00296 AlY 0.00511 0.00675 0.01015 0.00338 0.00148 0.00296 Fe3Y 0.00511 0.00675 0.01015 0.00338 0.00148 0.00296 TiY 0.00511 0.00675 0.01015 0.00338 0.00148 0.00296 VY 0.00511 0.00675 0.01015 0.00338 0.00148 0.00296 LiY 0.00511 0.00675 0.01015 0.00338 0.00148 0.00296 AlZ 0.00579 0.00569 0.00572 0.00285 -0.00030 0.00000 MgZ 0.00579 0.00569 0.00572 0.00285 -0.00030 0.00000 SiT 0.00637 0.00637 0.00648 0.00309 0.00005 -0.00030 B 0.01061 0.00868 0.00625 0.00434 0.00025 0.00050 O1 0.02605 0.02605 0.01197 0.01302 0.00000 0.00000 F1 0.02605 0.02605 0.01197 0.01302 0.00000 0.00000 O-H1 0.02605 0.02605 0.01197 0.01302 0.00000 0.00000 O2 0.01833 0.00965 0.01561 0.00482 0.00050 0.00100 O-H3 0.02605 0.01196 0.00885 0.01302 -0.00100 -0.00050 O4 0.00801 0.01736 0.01223 0.00868 0.00025 0.00050 O5 0.01640 0.00781 0.01171 0.00820 0.00225 0.00113 O6 0.01215 0.01235 0.00755 0.00699 -0.00025 -0.00125 O7 0.00791 0.00830 0.00885 0.00203 -0.00100 -0.00125 O8 0.00733 0.01254 0.01405 0.00627 -0.00025 0.00225