data_global _chemical_name_mineral 'Axinite-(Fe)' loop_ _publ_author_name 'Filip J' 'Kolitsch U' 'Novak M' 'Schneeweiss O' _journal_name_full 'The Canadian Mineralogist' _journal_volume 44 _journal_year 2006 _journal_page_first 1159 _journal_page_last 1170 _publ_section_title ; The crystal structure of near-end-member ferroaxinite from an iron-contaminated pegmatite at Malesov, Czech Republic ; _database_code_amcsd 0006112 _chemical_compound_source 'Malesov, Czech Republic' _chemical_formula_sum 'Ca2 Fe.958 Mg.059 Al1.984 B Si4 O16 H' _cell_length_a 7.152 _cell_length_b 9.206 _cell_length_c 8.962 _cell_angle_alpha 91.84 _cell_angle_beta 98.17 _cell_angle_gamma 77.33 _cell_volume 569.858 _exptl_crystal_density_diffrn 3.315 _symmetry_space_group_name_H-M 'P -1' loop_ _space_group_symop_operation_xyz 'x,y,z' '-x,-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv CaX1 0.74654 0.34815 0.39531 1.00000 0.00780 CaX2 0.18294 0.10007 0.08383 1.00000 0.00845 FeY 0.76793 0.59093 0.11191 0.94130 0.00825 MgY 0.76793 0.59093 0.11191 0.05870 0.00825 AlZ1 0.05241 0.80071 0.25398 0.98370 0.00379 FeZ1 0.05241 0.80071 0.25398 0.01630 0.00379 AlZ2 0.35207 0.93593 0.42115 1.00000 0.00415 BT5 0.46146 0.63436 0.28684 1.00000 0.00474 SiT1 0.21024 0.44997 0.23430 1.00000 0.00447 SiT2 0.21917 0.27475 0.52333 1.00000 0.00379 SiT3 0.69820 0.25644 0.01151 1.00000 0.00459 SiT4 0.64140 0.01946 0.23044 1.00000 0.00413 O1 0.05360 0.60321 0.18957 1.00000 0.00670 O2 0.23119 0.33833 0.09578 1.00000 0.00882 O3 0.41844 0.48704 0.31215 1.00000 0.00670 O4 0.13537 0.37210 0.36980 1.00000 0.00996 O5 0.02163 0.24270 0.56436 1.00000 0.00626 O6 0.32702 0.38060 0.64393 1.00000 0.00649 O7 0.38056 0.12747 0.49578 1.00000 0.00539 O8 0.53476 0.34395 0.87689 1.00000 0.00692 O9 0.87563 0.15555 0.93367 1.00000 0.00590 O10 0.76780 0.36672 0.13914 1.00000 0.00874 O11 0.60268 0.13512 0.08713 1.00000 0.00901 O12 0.43624 0.98117 0.24413 1.00000 0.00590 O13 0.72081 0.10006 0.38469 1.00000 0.00604 O14 0.79432 0.87507 0.17743 1.00000 0.00700 O15 0.32502 0.74622 0.35434 1.00000 0.00497 O-h16 0.09682 0.99539 0.32260 1.00000 0.00578 H 0.99300 0.96300 0.63100 1.00000 0.02100 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 CaX1 0.00888 0.00599 0.00774 -0.00090 -0.00066 0.00133 CaX2 0.00941 0.00784 0.00767 -0.00303 -0.00257 0.00229 FeY 0.00543 0.01147 0.00813 -0.00209 0.00081 0.00305 MgY 0.00543 0.01147 0.00813 -0.00209 0.00081 0.00305 AlZ1 0.00382 0.00396 0.00362 -0.00084 0.00061 0.00019 FeZ1 0.00382 0.00396 0.00362 -0.00084 0.00061 0.00019 AlZ2 0.00418 0.00429 0.00414 -0.00133 0.00059 -0.00033 BT5 0.00460 0.00490 0.00470 -0.00090 0.00080 -0.00040 SiT1 0.00501 0.00399 0.00438 -0.00106 0.00035 0.00039 SiT2 0.00349 0.00387 0.00406 -0.00101 0.00036 0.00019 SiT3 0.00519 0.00459 0.00374 -0.00041 0.00070 0.00040 SiT4 0.00392 0.00491 0.00372 -0.00115 0.00077 0.00019 O1 0.00680 0.00490 0.00780 -0.00060 -0.00020 0.00020 O2 0.01160 0.00720 0.00770 -0.00190 0.00180 -0.00210 O3 0.00550 0.00530 0.00950 -0.00230 -0.00050 0.00130 O4 0.00830 0.01320 0.00870 -0.00320 -0.00030 0.00620 O5 0.00510 0.00870 0.00570 -0.00260 0.00140 0.00090 O6 0.00480 0.00610 0.00810 -0.00150 -0.00050 -0.00190 O7 0.00460 0.00450 0.00670 -0.00060 0.00050 -0.00140 O8 0.00720 0.00800 0.00480 0.00070 0.00140 0.00140 O9 0.00570 0.00610 0.00550 -0.00010 0.00170 -0.00020 O10 0.01130 0.00810 0.00680 -0.00280 0.00060 -0.00170 O11 0.01000 0.00990 0.00780 -0.00320 0.00090 0.00440 O12 0.00480 0.00860 0.00510 -0.00270 0.00110 0.00070 O13 0.00700 0.00710 0.00450 -0.00270 0.00080 -0.00100 O14 0.00500 0.00810 0.00670 0.00080 0.00030 -0.00110 O15 0.00460 0.00470 0.00570 -0.00080 0.00110 -0.00110 O-h16 0.00470 0.00620 0.00640 -0.00070 0.00140 -0.00090