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 II, T = 600 C ; _database_code_amcsd 0008733 _chemical_compound_source 'Langban, Sweden' _chemical_formula_sum 'Mn1.901 Fe3.938 Mg1.249 Ca.1 Si7.812 H2 O24' _cell_length_a 9.68245 _cell_length_b 18.3848 _cell_length_c 5.34572 _cell_angle_alpha 90 _cell_angle_beta 101.8796 _cell_angle_gamma 90 _cell_volume 931.210 _exptl_crystal_density_diffrn 3.438 _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 0.08700 0.50000 0.19600 0.02242 FeM1 0.00000 0.08700 0.50000 0.65200 0.02242 MgM1 0.00000 0.08700 0.50000 0.15200 0.02242 MnM2 0.00000 0.17930 0.00000 0.24300 0.00735 FeM2 0.00000 0.17930 0.00000 0.36000 0.00735 MgM2 0.00000 0.17930 0.00000 0.39700 0.00735 MnM3 0.00000 0.00000 0.00000 0.11900 0.03863 FeM3 0.00000 0.00000 0.00000 0.73000 0.03863 MgM3 0.00000 0.00000 0.00000 0.15100 0.03863 MnM4 0.00000 0.25620 0.50000 0.45200 0.07346 CaM4 0.00000 0.25620 0.50000 0.05000 0.07346 FeM4 0.00000 0.25620 0.50000 0.49800 0.07346 SiT1 0.28300 0.08380 0.26720 0.95300 0.01760 FeT1 0.28300 0.08380 0.26720 0.04700 0.01760 SiT2 0.29890 0.16630 0.78340 1.00000 0.01659 H1 0.19360 0.00000 0.70200 1.00000 0.18364 O1 0.11310 0.08810 0.20940 1.00000 0.02267 O2 0.12380 0.17370 0.71060 1.00000 0.02153 O3 0.11360 0.00000 0.71100 1.00000 0.02330 O4 0.37690 0.24070 0.76610 1.00000 0.02508 O5 0.34660 0.12720 0.05380 1.00000 0.02584 O6 0.34730 0.12100 0.55210 1.00000 0.03002 O7 0.33500 0.00000 0.27120 1.00000 0.02482