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 = 100 K ; _database_code_amcsd 0002661 _chemical_formula_sum 'Mg7.65 Fe.91 Ti.454 Si4 O18 H.96' _cell_length_a 4.7282 _cell_length_b 10.273 _cell_length_c 13.702 _cell_angle_alpha 101.004 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 653.308 _exptl_crystal_density_diffrn 3.354 _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 0.91000 0.00470 Fe(1)c 0.50000 0.00000 0.50000 0.09000 0.00470 Mg(1)n 0.49610 0.94580 0.27470 0.89000 0.00530 Fe(1)n 0.49610 0.94580 0.27470 0.11000 0.00530 Mg(2)5 0.01390 0.14000 0.16990 0.92000 0.00520 Fe(2)5 0.01390 0.14000 0.16990 0.08000 0.00520 Mg(2)6 0.50970 0.25010 0.38800 0.91000 0.00550 Fe(2)6 0.50970 0.25010 0.38800 0.09000 0.00550 Mg(3) 0.48900 0.87660 0.04360 0.65000 0.00400 Fe(3) 0.48900 0.87660 0.04360 0.13000 0.00400 Ti(3) 0.48900 0.87660 0.04360 0.22700 0.00400 Si1 0.07360 0.06730 0.39000 1.00000 0.00490 Si2 0.07600 0.17640 0.83510 1.00000 0.00480 O1,1 0.73220 0.06450 0.38820 1.00000 0.00570 O1,2 0.28010 0.42030 0.38790 1.00000 0.00630 O1,3 0.22240 0.11260 0.29410 1.00000 0.00610 O1,4 0.22120 0.15850 0.48660 1.00000 0.00600 O2,1 0.23520 0.32370 0.16340 1.00000 0.00640 O2,2 0.77690 0.96830 0.16320 1.00000 0.00610 O2,3 0.72330 0.27910 0.26160 1.00000 0.00640 O2,4 0.72560 0.22810 0.06910 1.00000 0.00680 O(H) 0.25620 0.04500 0.05340 1.00000 0.01080 H 0.08200 0.01140 0.01100 0.48000 0.01960 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 0.00730 0.00460 0.00100 0.00090 0.00150 Fe(1)c 0.00240 0.00730 0.00460 0.00100 0.00090 0.00150 Mg(1)n 0.00360 0.00810 0.00440 0.00000 0.00010 0.00130 Fe(1)n 0.00360 0.00810 0.00440 0.00000 0.00010 0.00130 Mg(2)5 0.00390 0.00640 0.00550 0.00010 0.00020 0.00150 Fe(2)5 0.00390 0.00640 0.00550 0.00010 0.00020 0.00150 Mg(2)6 0.00280 0.00750 0.00600 0.00080 0.00020 0.00100 Fe(2)6 0.00280 0.00750 0.00600 0.00080 0.00020 0.00100 Mg(3) 0.00480 0.00250 0.00530 0.00130 0.00070 0.00190 Fe(3) 0.00480 0.00250 0.00530 0.00130 0.00070 0.00190 Ti(3) 0.00480 0.00250 0.00530 0.00130 0.00070 0.00190 Si1 0.00260 0.00700 0.00520 0.00080 0.00000 0.00130 Si2 0.00270 0.00700 0.00440 0.00030 0.00010 0.00020 O1,1 0.00270 0.00900 0.00530 0.00020 0.00000 0.00150 O1,2 0.00480 0.00690 0.00750 0.00040 0.00100 0.00200 O1,3 0.00410 0.00880 0.00550 0.00030 0.00070 0.00160 O1,4 0.00320 0.00850 0.00600 0.00090 0.00030 0.00050 O2,1 0.00310 0.00930 0.00680 0.00050 0.00030 0.00170 O2,2 0.00430 0.00810 0.00630 0.00000 0.00020 0.00200 O2,3 0.00340 0.00960 0.00700 0.00010 0.00020 0.00360 O2,4 0.00560 0.00790 0.00680 0.00010 0.00180 0.00050 O(H) 0.01020 0.01150 0.00980 0.00050 0.00320 0.00050 H 0.01250 0.02040 0.02390 0.00370 0.00550 0.00180