data_global _chemical_name_mineral 'Manganogrunerite' loop_ _publ_author_name 'Reece J J' 'Redfern S A T' 'Welch M D' 'Henderson C M B' 'McCammon C A' _journal_name_full 'Physics and Chemistry of Minerals' _journal_volume 29 _journal_year 2002 _journal_page_first 562 _journal_page_last 570 _publ_section_title ; Temperature-dependent Fe-Mn order-disorder behaviour in amphiboles Sample: BM40798, T = 25 C ; _database_code_amcsd 0008722 _chemical_compound_source 'Langban, Sweden' _chemical_formula_sum 'Mn1.901 Fe3.937 Mg1.25 Ca.1 Si7.812 H2 O24' _cell_length_a 9.63005 _cell_length_b 18.3425 _cell_length_c 5.34374 _cell_angle_alpha 90 _cell_angle_beta 102.1748 _cell_angle_gamma 90 _cell_volume 922.684 _exptl_crystal_density_diffrn 3.470 _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 MnM1 0.00000 0.08838 0.50000 0.15600 0.00253 FeM1 0.00000 0.08838 0.50000 0.69800 0.00253 MgM1 0.00000 0.08838 0.50000 0.14600 0.00253 MnM2 0.00000 0.17900 0.00000 0.18000 0.00405 FeM2 0.00000 0.17900 0.00000 0.45800 0.00405 MgM2 0.00000 0.17900 0.00000 0.36200 0.00405 MnM3 0.00000 0.00000 0.00000 0.05900 0.01343 FeM3 0.00000 0.00000 0.00000 0.70700 0.01343 MgM3 0.00000 0.00000 0.00000 0.23400 0.01343 MnM4 0.00000 0.24980 0.50000 0.58500 0.03546 CaM4 0.00000 0.24980 0.50000 0.05000 0.03546 FeM4 0.00000 0.24980 0.50000 0.36500 0.03546 SiT1 0.28070 0.08450 0.26880 0.95300 0.00798 FeT1 0.28070 0.08450 0.26880 0.04700 0.00798 SiT2 0.30280 0.16668 0.78450 1.00000 0.00583 H1 0.21260 0.00000 0.72300 1.00000 0.08106 O1 0.11290 0.08886 0.20560 1.00000 0.00735 O2 0.12280 0.17314 0.71280 1.00000 0.00608 O3 0.11070 0.00000 0.71410 1.00000 0.00063 O4 0.37320 0.24205 0.76670 1.00000 0.00988 O5 0.34870 0.12917 0.05790 1.00000 0.00861 O6 0.34590 0.12103 0.55290 1.00000 0.00988 O7 0.33790 0.00000 0.27290 1.00000 0.01140