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 = 450 C ; _database_code_amcsd 0008728 _chemical_compound_source 'Langban, Sweden' _chemical_formula_sum 'Mn1.901 Fe3.937 Mg1.25 Ca.1 Si7.812 H2 O24' _cell_length_a 9.67514 _cell_length_b 18.3750 _cell_length_c 5.34480 _cell_angle_alpha 90 _cell_angle_beta 101.9463 _cell_angle_gamma 90 _cell_volume 929.623 _exptl_crystal_density_diffrn 3.444 _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 0.08810 0.50000 0.17500 0.01393 FeM1 0.00000 0.08810 0.50000 0.65800 0.01393 MgM1 0.00000 0.08810 0.50000 0.16700 0.01393 MnM2 0.00000 0.17980 0.00000 0.22000 0.00595 FeM2 0.00000 0.17980 0.00000 0.40100 0.00595 MgM2 0.00000 0.17980 0.00000 0.37900 0.00595 MnM3 0.00000 0.00000 0.00000 0.10700 0.03293 FeM3 0.00000 0.00000 0.00000 0.73500 0.03293 MgM3 0.00000 0.00000 0.00000 0.15800 0.03293 MnM4 0.00000 0.25620 0.50000 0.50200 0.04939 CaM4 0.00000 0.25620 0.50000 0.05000 0.04939 FeM4 0.00000 0.25620 0.50000 0.44800 0.04939 SiT1 0.28220 0.08420 0.26690 0.95300 0.01406 FeT1 0.28220 0.08420 0.26690 0.04700 0.01406 SiT2 0.30100 0.16580 0.78570 1.00000 0.01317 H1 0.19840 0.00000 0.70100 1.00000 0.14058 O1 0.11240 0.08850 0.20750 1.00000 0.01634 O2 0.12470 0.17380 0.71170 1.00000 0.01824 O3 0.11470 0.00000 0.71490 1.00000 0.01330 O4 0.37620 0.24030 0.76750 1.00000 0.02229 O5 0.34660 0.12740 0.05500 1.00000 0.02153 O6 0.34690 0.12070 0.55300 1.00000 0.02267 O7 0.33530 0.00000 0.27020 1.00000 0.02039