data_global _chemical_name_mineral 'Grunerite' loop_ _publ_author_name 'Finger L W' _journal_name_full 'Mineralogical Society of America Special Paper' _journal_volume 2 _journal_year 1969 _journal_page_first 95 _journal_page_last 100 _publ_section_title ; The crystal structure and cation distribution of a grunerite ; _database_code_amcsd 0000002 _chemical_compound_source 'Wabush iron formation, Labrador, Canada' _chemical_formula_sum '(Fe6.1 Mg.9) Si8 O23.5 (F.5 H1.5)' _cell_length_a 9.5642 _cell_length_b 18.393 _cell_length_c 5.3388 _cell_angle_alpha 90 _cell_angle_beta 101.892 _cell_angle_gamma 90 _cell_volume 919.015 _exptl_crystal_density_diffrn 3.521 _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 _atom_site_occupancy _atom_site_U_iso_or_equiv Fe1 0.00000 0.08781 0.50000 0.84800 0.00646 Mg1 0.00000 0.08781 0.50000 0.15200 0.00646 Fe2 0.00000 0.17936 0.00000 0.77300 0.00646 Mg2 0.00000 0.17936 0.00000 0.22700 0.00646 Fe3 0.00000 0.00000 0.00000 0.88800 0.00709 Mg3 0.00000 0.00000 0.00000 0.11200 0.00709 Fe4 0.00000 0.25741 0.50000 0.98500 0.01165 Mg4 0.00000 0.25741 0.50000 0.01500 0.01165 Si1 0.28670 0.08360 0.27070 1.00000 0.00557 Si2 0.29930 0.16670 0.77800 1.00000 0.00621 O1 0.11200 0.08820 0.20440 1.00000 0.00849 O2 0.12530 0.17350 0.71420 1.00000 0.00747 O-H3 0.11470 0.00000 0.70350 0.75000 0.01381 F3 0.11470 0.00000 0.70350 0.25000 0.01381 O4 0.38390 0.24160 0.76890 1.00000 0.00735 O5 0.34830 0.12750 0.05190 1.00000 0.00975 O6 0.34780 0.11820 0.55300 1.00000 0.01089 O7 0.33760 0.00000 0.27000 1.00000 0.00937 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 Fe1 0.00532 0.00943 0.00498 0.00000 0.00198 0.00000 Mg1 0.00532 0.00943 0.00498 0.00000 0.00198 0.00000 Fe2 0.00532 0.00823 0.00622 0.00000 0.00198 0.00000 Mg2 0.00532 0.00823 0.00622 0.00000 0.00198 0.00000 Fe3 0.00621 0.00857 0.00622 0.00000 0.00074 0.00000 Mg3 0.00621 0.00857 0.00622 0.00000 0.00074 0.00000 Fe4 0.00843 0.01645 0.01106 0.00000 0.00421 0.00000 Mg4 0.00843 0.01645 0.01106 0.00000 0.00421 0.00000 Si1 0.00399 0.00703 0.00553 -0.00026 0.00050 0.00000 Si2 0.00444 0.00651 0.00747 -0.00166 0.00074 0.00000 O1 0.00577 0.01028 0.00899 0.00000 0.00173 0.00146 O2 0.00399 0.01028 0.00940 -0.00087 0.00272 -0.00146 O-H3 0.01864 0.01200 0.01272 0.00000 0.00570 0.00000 F3 0.01864 0.01200 0.01272 0.00000 0.00570 0.00000 O4 0.00887 0.00686 0.00567 -0.00087 -0.00050 0.00097 O5 0.00355 0.01371 0.01244 -0.00262 0.00223 0.00730 O6 0.00399 0.02057 0.00760 0.00349 -0.00025 -0.00438 O7 0.00843 0.00000 0.02019 0.00000 0.00520 0.00000