data_global _chemical_name_mineral 'Clinohumite' loop_ _publ_author_name 'Friedrich A' 'Lager G A' 'Kunz M' 'Chakoumakos B C' 'Smyth J R' 'Schultz A J' _journal_name_full 'American Mineralogist' _journal_volume 86 _journal_year 2001 _journal_page_first 981 _journal_page_last 989 _publ_section_title ; Temperature-dependent single-crystal neutron diffraction study of natural chondrodite and clinohumite Sample: from Kukh-i-Lal, Pamir, Tadjikistan at T = 295 K ; _database_code_amcsd 0002663 _chemical_formula_sum 'Mg8.792 Ti.208 Si4 O16.88 H.8 F1.08' _cell_length_a 4.7404 _cell_length_b 10.2380 _cell_length_c 13.651 _cell_angle_alpha 100.909 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 650.541 _exptl_crystal_density_diffrn 3.203 _symmetry_space_group_name_H-M 'P 21/b 1 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2-x,1/2+y,z' '1/2+x,1/2-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 Mg(1)c 0.50000 0.00000 0.50000 1.00000 0.00590 Mg(1)n 0.49730 0.94630 0.27416 1.00000 0.00590 Mg(2)5 0.01090 0.14010 0.16985 1.00000 0.00610 Mg(2)6 0.50850 0.25020 0.38824 1.00000 0.00580 Mg(3) 0.49210 0.87640 0.04340 0.89600 0.00480 Ti(3) 0.49210 0.87640 0.04340 0.10400 0.00480 Si1 0.07300 0.06640 0.38960 1.00000 0.00420 Si2 0.07640 0.17690 0.83520 1.00000 0.00380 O1,1 0.73310 0.06430 0.38799 1.00000 0.00540 O1,2 0.27850 0.41952 0.38773 1.00000 0.00560 O1,3 0.22270 0.11220 0.29331 1.00000 0.00580 O1,4 0.22170 0.15860 0.48644 1.00000 0.00580 O2,1 0.23580 0.32290 0.16276 1.00000 0.00540 O2,2 0.77780 0.96863 0.16281 1.00000 0.00610 O2,3 0.72440 0.27970 0.26225 1.00000 0.00600 O2,4 0.72740 0.22740 0.06980 1.00000 0.00610 O(H) 0.26160 0.04580 0.05494 0.44000 0.00820 H 0.08800 0.01200 0.01160 0.40000 0.02090 F 0.26160 0.04580 0.05495 0.54000 0.00820 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 Mg(1)c 0.00520 0.00770 0.00540 0.00010 0.00006 0.00267 Mg(1)n 0.00520 0.00700 0.00490 0.00019 0.00026 0.00003 Mg(2)5 0.00650 0.00580 0.00650 0.00013 0.00016 0.00221 Mg(2)6 0.00580 0.00540 0.00640 0.00012 0.00021 0.00126 Mg(3) 0.00550 0.00460 0.00490 0.00020 0.00090 0.00230 Ti(3) 0.00550 0.00460 0.00490 0.00020 0.00090 0.00230 Si1 0.00360 0.00490 0.00410 0.00010 0.00090 0.00100 Si2 0.00240 0.00480 0.00420 0.00020 0.00010 0.00060 O1,1 0.00390 0.00690 0.00560 0.00029 0.00057 0.00150 O1,2 0.00560 0.00490 0.00650 0.00066 0.00038 0.00158 O1,3 0.00580 0.00700 0.00520 0.00027 0.00033 0.00256 O1,4 0.00520 0.00660 0.00520 0.00084 0.00002 0.00007 O2,1 0.00340 0.00670 0.00650 0.00008 0.00010 0.00176 O2,2 0.00680 0.00520 0.00640 0.00020 0.00016 0.00126 O2,3 0.00570 0.00730 0.00560 0.00012 0.00023 0.00294 O2,4 0.00570 0.00640 0.00560 0.00004 0.00120 0.00032 O(H) 0.00900 0.00760 0.00850 0.00085 0.00340 0.00188 H 0.01640 0.02400 0.02030 0.00420 0.00600 0.00170 F 0.00900 0.00760 0.00850 0.00085 0.00340 0.00188