data_global _chemical_name_mineral '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 108749 ; _database_code_amcsd 0002238 _chemical_compound_source 'Madagascar' _chemical_formula_sum 'Na.711 Ca.1 K.043 Fe1.233 Mg.846 Al7.014 Ti.048 V.006 Li.006 Zn.006 Si5.832 B3 O30.698 F.302 H3.465' _cell_length_a 15.939 _cell_length_b 15.939 _cell_length_c 7.146 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 1572.229 _exptl_crystal_density_diffrn 3.170 _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 0.71100 CaX 0.00000 0.00000 0.25000 0.10000 KX 0.00000 0.00000 0.25000 0.04300 FeY 0.27140 0.54280 0.32225 0.41100 MgY 0.27140 0.54280 0.32225 0.13600 AlY 0.27140 0.54280 0.32225 0.42800 TiY 0.27140 0.54280 0.32225 0.01600 VY 0.27140 0.54280 0.32225 0.00200 LiY 0.27140 0.54280 0.32225 0.00200 ZnY 0.27140 0.54280 0.32225 0.00200 AlZ 0.29802 0.26158 0.63386 0.92700 MgZ 0.29802 0.26158 0.63386 0.07300 SiT 0.19205 0.19007 0.02373 0.97200 AlT 0.19205 0.19007 0.02373 0.02800 B 0.10995 0.21990 0.47660 1.00000 O1 0.00000 0.00000 0.79840 0.23300 O-H1 0.00000 0.00000 0.79840 0.46500 F1 0.00000 0.00000 0.79840 0.30200 O2 0.06111 0.12222 0.50820 1.00000 O-H3 0.26600 0.13300 0.53260 1.00000 O4 0.09313 0.18626 0.09400 1.00000 O5 0.18580 0.09290 0.11680 1.00000 O6 0.19696 0.18640 0.79840 1.00000 O7 0.28589 0.28604 0.10220 1.00000 O8 0.20956 0.27008 0.46320 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 0.01950 0.01950 0.02354 0.00975 0.00000 0.00000 CaX 0.01950 0.01950 0.02354 0.00975 0.00000 0.00000 KX 0.01950 0.01950 0.02354 0.00975 0.00000 0.00000 FeY 0.00792 0.01062 0.01477 0.00531 0.00192 0.00385 MgY 0.00792 0.01062 0.01477 0.00531 0.00192 0.00385 AlY 0.00792 0.01062 0.01477 0.00531 0.00192 0.00385 TiY 0.00792 0.01062 0.01477 0.00531 0.00192 0.00385 VY 0.00792 0.01062 0.01477 0.00531 0.00192 0.00385 LiY 0.00792 0.01062 0.01477 0.00531 0.00192 0.00385 ZnY 0.00792 0.01062 0.01477 0.00531 0.00192 0.00385 AlZ 0.00483 0.00473 0.00417 0.00236 -0.00035 0.00020 MgZ 0.00483 0.00473 0.00417 0.00236 -0.00035 0.00020 SiT 0.00531 0.00502 0.00564 0.00261 -0.00010 -0.00057 AlT 0.00531 0.00502 0.00564 0.00261 -0.00010 -0.00057 B 0.00869 0.00676 0.00569 0.00338 0.00025 0.00050 O1 0.02703 0.02703 0.00983 0.01351 0.00000 0.00000 O-H1 0.02703 0.02703 0.00983 0.01351 0.00000 0.00000 F1 0.02703 0.02703 0.00983 0.01351 0.00000 0.00000 O2 0.01863 0.00763 0.01035 0.00381 0.00000 0.00000 O-H3 0.02336 0.01207 0.00647 0.01168 0.00000 0.00000 O4 0.00917 0.01689 0.01009 0.00854 -0.00075 -0.00150 O5 0.01738 0.00830 0.01061 0.00869 0.00075 0.00150 O6 0.00956 0.01149 0.00647 0.00526 -0.00050 -0.00100 O7 0.00801 0.00734 0.00802 0.00198 -0.00050 -0.00125 O8 0.00714 0.01014 0.01035 0.00473 0.00025 0.00225