data_global _chemical_name_mineral 'Hydroxylclinohumite' 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 Val Malenco, Italy at T = 295 K ; _database_code_amcsd 0002660 _chemical_formula_sum 'Mg7.63 Fe.91 Ti.454 Si4 O18 H.92' _cell_length_a 4.7344 _cell_length_b 10.286 _cell_length_c 13.713 _cell_angle_alpha 101.042 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 655.433 _exptl_crystal_density_diffrn 3.340 _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 0.89000 0.00770 Fe(1)c 0.50000 0.00000 0.50000 0.11000 0.00770 Mg(1)n 0.49650 0.94590 0.27458 0.89000 0.00800 Fe(1)n 0.49650 0.94590 0.27458 0.11000 0.00800 Mg(2)5 0.01370 0.13990 0.16997 0.92000 0.00780 Fe(2)5 0.01370 0.13990 0.16997 0.08000 0.00780 Mg(2)6 0.51030 0.25040 0.38774 0.91000 0.00780 Fe(2)6 0.51030 0.25040 0.38774 0.09000 0.00780 Mg(3) 0.48940 0.87630 0.04360 0.65000 0.00660 Fe(3) 0.48940 0.87630 0.04360 0.12000 0.00660 Ti(3) 0.48940 0.87630 0.04360 0.22700 0.00660 Si1 0.07300 0.06660 0.38990 1.00000 0.00620 Si2 0.07570 0.17650 0.83490 1.00000 0.00630 O1,1 0.73320 0.06440 0.38830 1.00000 0.00820 O1,2 0.28050 0.42040 0.38773 1.00000 0.00730 O1,3 0.22200 0.11290 0.29424 1.00000 0.00800 O1,4 0.22050 0.15880 0.48682 1.00000 0.00830 O2,1 0.23550 0.32330 0.16345 1.00000 0.00780 O2,2 0.77740 0.96800 0.16351 1.00000 0.00820 O2,3 0.72340 0.27920 0.26140 1.00000 0.00870 O2,4 0.72450 0.22850 0.06920 1.00000 0.00900 O(H) 0.25690 0.04480 0.05340 1.00000 0.01330 H 0.08100 0.01240 0.01150 0.46000 0.02070 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 0.00630 0.01050 0.00670 0.00006 0.00042 0.00260 Fe(1)c 0.00630 0.01050 0.00670 0.00006 0.00042 0.00260 Mg(1)n 0.00400 0.01190 0.00780 0.00017 0.00093 0.00080 Fe(1)n 0.00400 0.01190 0.00780 0.00017 0.00093 0.00080 Mg(2)5 0.00650 0.00950 0.00810 0.00007 0.00027 0.00290 Fe(2)5 0.00650 0.00950 0.00810 0.00007 0.00027 0.00290 Mg(2)6 0.00650 0.00840 0.00870 0.00043 0.00029 0.00180 Fe(2)6 0.00650 0.00840 0.00870 0.00043 0.00029 0.00180 Mg(3) 0.00590 0.00650 0.00910 0.00200 0.00050 0.00520 Fe(3) 0.00590 0.00650 0.00910 0.00200 0.00050 0.00520 Ti(3) 0.00590 0.00650 0.00910 0.00200 0.00050 0.00520 Si1 0.00270 0.00920 0.00700 0.00050 0.00050 0.00220 Si2 0.00310 0.00850 0.00740 0.00020 0.00050 0.00130 O1,1 0.00510 0.01080 0.00870 0.00020 0.00020 0.00150 O1,2 0.00480 0.00860 0.00890 0.00010 0.00010 0.00250 O1,3 0.00480 0.01150 0.00860 0.00000 0.00070 0.00390 O1,4 0.00640 0.00990 0.00810 0.00010 0.00010 0.00060 O2,1 0.00370 0.01090 0.00920 0.00040 0.00040 0.00280 O2,2 0.00610 0.00910 0.01000 0.00040 0.00020 0.00280 O2,3 0.00610 0.01130 0.00970 0.00020 0.00020 0.00450 O2,4 0.00680 0.01110 0.00840 0.00030 0.00130 0.00010 O(H) 0.01230 0.01410 0.01290 0.00000 0.00400 0.00060 H 0.01660 0.02350 0.02090 0.00380 0.00640 0.00040