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 = 20 K ; _database_code_amcsd 0002662 _chemical_formula_sum 'Mg7.69 Fe.87 Ti.454 Si4 O18 H.94' _cell_length_a 4.7313 _cell_length_b 10.274 _cell_length_c 13.695 _cell_angle_alpha 101.029 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 653.410 _exptl_crystal_density_diffrn 3.347 _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 0.00440 Fe(1)c 0.50000 0.00000 0.50000 0.09000 0.00440 Mg(1)n 0.49660 0.94570 0.27470 0.89000 0.00450 Fe(1)n 0.49660 0.94570 0.27470 0.11000 0.00450 Mg(2)5 0.01450 0.14030 0.17000 0.92000 0.00460 Fe(2)5 0.01450 0.14030 0.17000 0.08000 0.00460 Mg(2)6 0.50950 0.24950 0.38790 0.93000 0.00440 Fe(2)6 0.50950 0.24950 0.38790 0.07000 0.00440 Mg(3) 0.48900 0.87660 0.04370 0.65000 0.00350 Fe(3) 0.48900 0.87660 0.04370 0.13000 0.00350 Ti(3) 0.48900 0.87660 0.04370 0.22700 0.00350 Si1 0.07360 0.06700 0.39000 1.00000 0.00460 Si2 0.07510 0.17650 0.83510 1.00000 0.00430 O1,1 0.73230 0.06430 0.38820 1.00000 0.00540 O1,2 0.28060 0.42020 0.38800 1.00000 0.00530 O1,3 0.22210 0.11270 0.29410 1.00000 0.00610 O1,4 0.22120 0.15880 0.48660 1.00000 0.00550 O2,1 0.23500 0.32340 0.16330 1.00000 0.00550 O2,2 0.77680 0.96880 0.16330 1.00000 0.00570 O2,3 0.72360 0.27920 0.26150 1.00000 0.00580 O2,4 0.72530 0.22860 0.06900 1.00000 0.00630 O(H) 0.25630 0.04500 0.05340 1.00000 0.01070 H1 0.08300 0.01260 0.01140 0.47000 0.01880 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 0.00260 0.00680 0.00420 0.00030 0.00010 0.00170 Fe(1)c 0.00260 0.00680 0.00420 0.00030 0.00010 0.00170 Mg(1)n 0.00130 0.00700 0.00500 0.00020 0.00020 0.00080 Fe(1)n 0.00130 0.00700 0.00500 0.00020 0.00020 0.00080 Mg(2)5 0.00240 0.00650 0.00540 0.00010 0.00070 0.00240 Fe(2)5 0.00240 0.00650 0.00540 0.00010 0.00070 0.00240 Mg(2)6 0.00210 0.00600 0.00520 0.00020 0.00040 0.00130 Fe(2)6 0.00210 0.00600 0.00520 0.00020 0.00040 0.00130 Mg(3) 0.00250 0.00310 0.00620 0.00270 0.00070 0.00390 Fe(3) 0.00250 0.00310 0.00620 0.00270 0.00070 0.00390 Ti(3) 0.00250 0.00310 0.00620 0.00270 0.00070 0.00390 Si1 0.00250 0.00640 0.00550 0.00010 0.00050 0.00240 Si2 0.00110 0.00700 0.00480 0.00040 0.00050 0.00090 O1,1 0.00240 0.00730 0.00640 0.00020 0.00030 0.00090 O1,2 0.00430 0.00560 0.00650 0.00060 0.00010 0.00230 O1,3 0.00330 0.00850 0.00660 0.00050 0.00030 0.00190 O1,4 0.00360 0.00720 0.00540 0.00050 0.00040 0.00050 O2,1 0.00150 0.00780 0.00790 0.00130 0.00050 0.00270 O2,2 0.00300 0.00720 0.00720 0.00000 0.00000 0.00190 O2,3 0.00270 0.00860 0.00720 0.00040 0.00020 0.00430 O2,4 0.00450 0.00660 0.00750 0.00010 0.00110 0.00070 O(H) 0.00950 0.01210 0.01030 0.00050 0.00340 0.00110 H1 0.01540 0.02130 0.01910 0.00200 0.00830 0.00180