data_global _chemical_name_mineral 'Ferro-hornblende' loop_ _publ_author_name 'Guha R' 'Nag D K' 'Iyengar S V P' _journal_name_full 'Indian Minerals' _journal_volume 41 _journal_year 1987 _journal_page_first 32 _journal_page_last 41 _publ_section_title ; Structure of an amphibole from Simlipal granite, India ; _database_code_amcsd 0012672 _chemical_compound_source 'Simlipal granite, India' _chemical_formula_sum 'Na Ca2 Fe5 Si8 O24 H2' _cell_length_a 9.984 _cell_length_b 18.223 _cell_length_c 5.327 _cell_angle_alpha 90 _cell_angle_beta 105.05 _cell_angle_gamma 90 _cell_volume 935.943 _exptl_crystal_density_diffrn 3.524 _symmetry_space_group_name_H-M 'C 1 2/m 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,z' '1/2+x,1/2-y,z' '-x,y,-z' '1/2-x,1/2+y,-z' '-x,-y,-z' '1/2-x,1/2-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z NaA 0.00000 0.50000 0.00000 Ca4 0.00000 0.28067 0.50000 Fe1 0.00000 0.09039 0.50000 Fe2 0.00000 0.17932 0.00000 Fe3 0.00000 0.00000 0.00000 Si1 0.27843 0.08576 0.30085 Si2 0.29057 0.17211 0.81134 O1 0.10926 0.09127 0.21465 O2 0.12452 0.17646 0.73269 O-H3 0.11370 0.00000 0.71462 O4 0.36681 0.24796 0.79095 O5 0.34650 0.13767 0.09989 O6 0.34057 0.11872 0.59910 O7 0.33094 0.00000 0.28852 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 NaA 0.05453 0.06561 0.07892 0.00000 0.01829 0.00000 Ca4 0.01304 0.00050 0.01318 0.00000 0.00902 0.00000 Fe1 0.00876 0.00421 0.00674 0.00000 0.00568 0.00000 Fe2 0.00862 0.00336 0.01133 0.00000 0.00596 0.00000 Fe3 0.00805 0.00538 0.00662 0.00000 0.00121 0.00000 Si1 0.00772 0.00421 0.01067 0.00018 0.00447 0.00095 Si2 0.00603 0.00370 0.00774 0.00036 0.00515 0.00024 O1 0.03198 0.01480 0.02578 0.00187 0.00952 0.00000 O2 0.03179 0.01110 0.02937 0.00053 0.00889 0.00000 O-H3 0.03485 0.01548 0.02911 0.00000 0.01196 0.00000 O4 0.03527 0.01649 0.02468 0.00187 0.01666 0.00223 O5 0.02793 0.01766 0.02616 0.00151 0.00917 0.00076 O6 0.03136 0.01178 0.03372 0.00062 0.01201 0.00190 O7 0.03080 0.01026 0.03880 0.00000 0.01616 0.00000