data_global _chemical_name_mineral 'Chondrodite' 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 Tilley Foster Mine, Brewster, NY at T = 100 K ; _database_code_amcsd 0002667 _chemical_formula_sum 'Mg4.89 Fe.11 Si2 O8.864 H.864 F1.136' _cell_length_a 4.7345 _cell_length_b 10.2674 _cell_length_c 7.8716 _cell_angle_alpha 109.060 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 361.669 _exptl_crystal_density_diffrn 3.172 _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) 0.50000 0.00000 0.50000 0.89000 0.00600 Fe(1) 0.50000 0.00000 0.50000 0.11000 0.00600 Mg(2) 0.01020 0.17377 0.30690 1.00000 0.00540 Mg(3) 0.49240 0.88658 0.07940 1.00000 0.00660 Si1 0.07580 0.14420 0.70410 1.00000 0.00540 O1 0.77880 0.00120 0.29400 1.00000 0.00660 O2 0.72720 0.24065 0.12520 1.00000 0.00660 O3 0.22390 0.16886 0.52840 1.00000 0.00690 O4 0.26490 0.85492 0.29480 1.00000 0.00660 O(H) 0.25900 0.05679 0.09870 0.43200 0.00860 H 0.08850 0.01350 0.01940 0.43200 0.02180 F 0.25900 0.05679 0.09870 0.56800 0.00860 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) 0.00568 0.00538 0.00548 0.00019 0.00001 0.00048 Fe(1) 0.00568 0.00538 0.00548 0.00019 0.00001 0.00048 Mg(2) 0.00476 0.00497 0.00568 0.00002 0.00031 0.00114 Mg(3) 0.00622 0.00624 0.00638 0.00012 0.00012 0.00154 Si1 0.00390 0.00550 0.00550 0.00010 0.00007 0.00091 O1 0.00635 0.00599 0.00680 0.00004 0.00018 0.00169 O2 0.00572 0.00582 0.00642 0.00004 0.00060 0.00024 O3 0.00614 0.00737 0.00642 0.00020 0.00008 0.00218 O4 0.00475 0.00695 0.00683 0.00023 0.00004 0.00147 O(H) 0.00875 0.00748 0.00862 0.00091 0.00240 0.00207 H 0.01180 0.02580 0.02150 0.00350 0.00520 0.00270 F 0.00875 0.00748 0.00862 0.00091 0.00240 0.00207