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 = 20 K ; _database_code_amcsd 0002665 _chemical_formula_sum 'Mg8.784 Ti.216 Si4 O17.04 H.84 F.98' _cell_length_a 4.7362 _cell_length_b 10.226 _cell_length_c 13.635 _cell_angle_alpha 100.904 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 648.453 _exptl_crystal_density_diffrn 3.218 _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 0.00310 Mg(1)n 0.49740 0.94630 0.27424 1.00000 0.00320 Mg(2)5 0.01080 0.14030 0.16970 1.00000 0.00350 Mg(2)6 0.50860 0.24950 0.38812 1.00000 0.00330 Mg(3) 0.49250 0.87640 0.04360 0.89200 0.00200 Ti(3) 0.49250 0.87640 0.04360 0.10800 0.00200 Si1 0.07350 0.06630 0.38920 1.00000 0.00220 Si2 0.07560 0.17660 0.83500 1.00000 0.00230 O1,1 0.73290 0.06420 0.38787 1.00000 0.00310 O1,2 0.27850 0.41930 0.38777 1.00000 0.00350 O1,3 0.22350 0.11210 0.29319 1.00000 0.00340 O1,4 0.22270 0.15860 0.48637 1.00000 0.00370 O2,1 0.23570 0.32290 0.16281 1.00000 0.00320 O2,2 0.77770 0.96880 0.16277 1.00000 0.00330 O2,3 0.72490 0.27960 0.26237 1.00000 0.00330 O2,4 0.72790 0.22710 0.06967 1.00000 0.00340 O(H) 0.26130 0.04610 0.05508 0.52000 0.00600 H 0.08800 0.01180 0.01220 0.42000 0.02050 F 0.26130 0.04610 0.05508 0.49000 0.00600 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 0.00240 0.00410 0.00320 0.00042 0.00049 0.00148 Mg(1)n 0.00300 0.00430 0.00230 0.00023 0.00047 0.00058 Mg(2)5 0.00380 0.00370 0.00310 0.00091 0.00021 0.00117 Mg(2)6 0.00360 0.00320 0.00330 0.00044 0.00057 0.00115 Mg(3) 0.00270 0.00150 0.00240 0.00040 0.00050 0.00210 Ti(3) 0.00270 0.00150 0.00240 0.00040 0.00050 0.00210 Si1 0.00180 0.00300 0.00220 0.00030 0.00060 0.00140 Si2 0.00250 0.00270 0.00170 0.00020 0.00000 0.00040 O1,1 0.00260 0.00420 0.00280 0.00029 0.00090 0.00108 O1,2 0.00370 0.00400 0.00320 0.00015 0.00020 0.00142 O1,3 0.00360 0.00440 0.00270 0.00025 0.00000 0.00140 O1,4 0.00450 0.00370 0.00290 0.00040 0.00050 0.00037 O2,1 0.00220 0.00420 0.00350 0.00019 0.00030 0.00114 O2,2 0.00410 0.00300 0.00310 0.00019 0.00030 0.00095 O2,3 0.00390 0.00450 0.00180 0.00023 0.00020 0.00131 O2,4 0.00330 0.00350 0.00330 0.00010 0.00040 0.00001 O(H) 0.00770 0.00510 0.00540 0.00047 0.00280 0.00094 H 0.01400 0.02450 0.02160 0.00310 0.00580 0.00020 F 0.00770 0.00510 0.00540 0.00050 0.00280 0.00094