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 HP2-1 ; _database_code_amcsd 0002241 _chemical_compound_source 'Harney Peak Granite, Custer County, South Dakota, USA' _chemical_formula_sum 'Na.54 Ca.027 K.025 Fe1.671 Mg.636 Mn.012 Zn.006 Al6.639 Ti.009 V.006 Si6 B3 O30.796 F.204 H3.396' _cell_length_a 15.946 _cell_length_b 15.946 _cell_length_c 7.157 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 1576.032 _exptl_crystal_density_diffrn 3.177 _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 0.54000 CaX 0.00000 0.00000 0.25000 0.02700 KX 0.00000 0.00000 0.25000 0.02500 FeY 0.27130 0.54260 0.31590 0.55700 MgY 0.27130 0.54260 0.31590 0.02600 MnY 0.27130 0.54260 0.31590 0.00400 ZnY 0.27130 0.54260 0.31590 0.00200 AlY 0.27130 0.54260 0.31590 0.39900 TiY 0.27130 0.54260 0.31590 0.00300 VY 0.27130 0.54260 0.31590 0.00200 AlZ 0.29822 0.26160 0.62990 0.90700 MgZ 0.29822 0.26160 0.62990 0.09300 SiT 0.19184 0.18982 0.01930 1.00000 B 0.11040 0.22080 0.47410 1.00000 O1 0.00000 0.00000 0.79570 0.40000 O-H1 0.00000 0.00000 0.79570 0.39600 F1 0.00000 0.00000 0.79570 0.20400 O2 0.06144 0.12288 0.50640 1.00000 O-H3 0.26650 0.13325 0.52880 1.00000 O4 0.09323 0.18646 0.08800 1.00000 O5 0.18680 0.09340 0.11090 1.00000 O6 0.19680 0.18640 0.79490 1.00000 O7 0.28530 0.28560 0.09810 1.00000 O8 0.20990 0.27030 0.45970 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 0.01642 0.01642 0.02050 0.00821 0.00000 0.00000 CaX 0.01642 0.01642 0.02050 0.00821 0.00000 0.00000 KX 0.01642 0.01642 0.02050 0.00821 0.00000 0.00000 FeY 0.00725 0.01063 0.01502 0.00531 0.00130 0.00260 MgY 0.00725 0.01063 0.01502 0.00531 0.00130 0.00260 MnY 0.00725 0.01063 0.01502 0.00531 0.00130 0.00260 ZnY 0.00725 0.01063 0.01502 0.00531 0.00130 0.00260 AlY 0.00725 0.01063 0.01502 0.00531 0.00130 0.00260 TiY 0.00725 0.01063 0.01502 0.00531 0.00130 0.00260 VY 0.00725 0.01063 0.01502 0.00531 0.00130 0.00260 AlZ 0.00396 0.00435 0.00368 0.00188 0.00003 0.00045 MgZ 0.00396 0.00435 0.00368 0.00188 0.00003 0.00045 SiT 0.00531 0.00454 0.00610 0.00246 -0.00040 -0.00065 B 0.00676 0.01063 0.00701 0.00531 0.00050 0.00100 O1 0.03188 0.03188 0.00908 0.01594 0.00000 0.00000 O-H1 0.03188 0.03188 0.00908 0.01594 0.00000 0.00000 F1 0.03188 0.03188 0.00908 0.01594 0.00000 0.00000 O2 0.02125 0.00870 0.01142 0.00435 0.00050 0.00100 O-H3 0.02609 0.01256 0.00597 0.01304 0.00050 0.00025 O4 0.00792 0.01449 0.01064 0.00725 -0.00075 -0.00150 O5 0.01546 0.00812 0.01064 0.00773 0.00125 0.00063 O6 0.01159 0.01179 0.00597 0.00613 -0.00125 -0.00100 O7 0.00696 0.00628 0.00960 0.00193 -0.00075 -0.00125 O8 0.00812 0.01169 0.01272 0.00628 0.00050 0.00175