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 = 100 K ; _database_code_amcsd 0002664 _chemical_formula_sum 'Mg8.772 Ti.228 Si4 O17.04 H.82 F.98' _cell_length_a 4.7366 _cell_length_b 10.226 _cell_length_c 13.636 _cell_angle_alpha 100.904 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 648.555 _exptl_crystal_density_diffrn 3.219 _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 0.00330 Mg(1)n 0.49710 0.94620 0.27420 1.00000 0.00310 Mg(2)5 0.01070 0.14030 0.16975 1.00000 0.00360 Mg(2)6 0.50840 0.24970 0.38817 1.00000 0.00350 Mg(3) 0.49210 0.87680 0.04350 0.88600 0.00160 Ti(3) 0.49210 0.87680 0.04350 0.11400 0.00160 Si1 0.07370 0.06630 0.38940 1.00000 0.00200 Si2 0.07580 0.17670 0.83500 1.00000 0.00270 O1,1 0.73380 0.06420 0.38791 1.00000 0.00310 O1,2 0.27820 0.41930 0.38780 1.00000 0.00340 O1,3 0.22310 0.11220 0.29322 1.00000 0.00330 O1,4 0.22220 0.15860 0.48660 1.00000 0.00360 O2,1 0.23470 0.32280 0.16275 1.00000 0.00310 O2,2 0.77710 0.96890 0.16261 1.00000 0.00340 O2,3 0.72510 0.27970 0.26241 1.00000 0.00360 O2,4 0.72850 0.22700 0.06971 1.00000 0.00350 O(H) 0.26200 0.04590 0.05503 0.52000 0.00640 H 0.08800 0.01180 0.01180 0.41000 0.01900 F 0.26200 0.04590 0.05503 0.49000 0.00640 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 0.00270 0.00490 0.00280 0.00000 0.00020 0.00201 Mg(1)n 0.00250 0.00430 0.00250 0.00004 0.00010 0.00054 Mg(2)5 0.00390 0.00350 0.00380 0.00030 0.00020 0.00191 Mg(2)6 0.00350 0.00410 0.00290 0.00083 0.00040 0.00099 Mg(3) 0.00260 0.00090 0.00220 0.00104 0.00010 0.00237 Ti(3) 0.00260 0.00090 0.00220 0.00104 0.00010 0.00237 Si1 0.00070 0.00340 0.00200 0.00010 0.00030 0.00090 Si2 0.00320 0.00350 0.00120 0.00010 0.00020 0.00000 O1,1 0.00280 0.00370 0.00300 0.00010 0.00003 0.00144 O1,2 0.00350 0.00350 0.00350 0.00054 0.00031 0.00105 O1,3 0.00370 0.00350 0.00290 0.00030 0.00079 0.00089 O1,4 0.00350 0.00390 0.00350 0.00003 0.00015 0.00108 O2,1 0.00220 0.00380 0.00340 0.00008 0.00061 0.00094 O2,2 0.00400 0.00300 0.00350 0.00003 0.00006 0.00105 O2,3 0.00430 0.00400 0.00280 0.00011 0.00076 0.00148 O2,4 0.00370 0.00440 0.00240 0.00038 0.00043 0.00033 O(H) 0.00780 0.00590 0.00570 0.00043 0.00309 0.00113 H 0.01570 0.01990 0.01930 0.00250 0.00720 0.00250 F 0.00780 0.00590 0.00570 0.00040 0.00310 0.00110