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 = 300 C ; _database_code_amcsd 0008725 _chemical_compound_source 'Langban, Sweden' _chemical_formula_sum 'Mn1.902 Fe3.937 Mg1.249 Ca.1 Si7.812 H2 O24' _cell_length_a 9.65866 _cell_length_b 18.3543 _cell_length_c 5.34388 _cell_angle_alpha 90 _cell_angle_beta 102.0409 _cell_angle_gamma 90 _cell_volume 926.509 _exptl_crystal_density_diffrn 3.456 _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 0.08830 0.50000 0.15100 0.00975 FeM1 0.00000 0.08830 0.50000 0.69100 0.00975 MgM1 0.00000 0.08830 0.50000 0.15800 0.00975 MnM2 0.00000 0.17930 0.00000 0.19800 0.00443 FeM2 0.00000 0.17930 0.00000 0.42200 0.00443 MgM2 0.00000 0.17930 0.00000 0.38000 0.00443 MnM3 0.00000 0.00000 0.00000 0.06600 0.02660 FeM3 0.00000 0.00000 0.00000 0.76100 0.02660 MgM3 0.00000 0.00000 0.00000 0.17300 0.02660 MnM4 0.00000 0.25050 0.50000 0.56900 0.04053 CaM4 0.00000 0.25050 0.50000 0.05000 0.04053 FeM4 0.00000 0.25050 0.50000 0.38100 0.04053 SiT1 0.28170 0.08410 0.26760 0.95300 0.01064 FeT1 0.28170 0.08410 0.26760 0.04700 0.01064 SiT2 0.30170 0.16640 0.78550 1.00000 0.01077 H1 0.20550 0.00000 0.71100 1.00000 0.11779 O1 0.11360 0.08890 0.20750 1.00000 0.01355 O2 0.12340 0.17370 0.71190 1.00000 0.01343 O3 0.11210 0.00000 0.71510 1.00000 0.00836 O4 0.37420 0.24110 0.76740 1.00000 0.01646 O5 0.34830 0.12780 0.05580 1.00000 0.01710 O6 0.34530 0.12100 0.55310 1.00000 0.01735 O7 0.33570 0.00000 0.27120 1.00000 0.01684