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 = 350 C ; _database_code_amcsd 0008726 _chemical_compound_source 'Langban, Sweden' _chemical_formula_sum 'Mn1.9 Fe3.939 Mg1.249 Ca.1 Si7.812 H2 O24' _cell_length_a 9.66448 _cell_length_b 18.3592 _cell_length_c 5.34435 _cell_angle_alpha 90 _cell_angle_beta 102.0158 _cell_angle_gamma 90 _cell_volume 927.483 _exptl_crystal_density_diffrn 3.452 _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 0.08850 0.50000 0.14400 0.01051 FeM1 0.00000 0.08850 0.50000 0.67500 0.01051 MgM1 0.00000 0.08850 0.50000 0.18100 0.01051 MnM2 0.00000 0.17960 0.00000 0.20500 0.00532 FeM2 0.00000 0.17960 0.00000 0.41500 0.00532 MgM2 0.00000 0.17960 0.00000 0.38000 0.00532 MnM3 0.00000 0.00000 0.00000 0.06600 0.02786 FeM3 0.00000 0.00000 0.00000 0.80700 0.02786 MgM3 0.00000 0.00000 0.00000 0.12700 0.02786 MnM4 0.00000 0.25320 0.50000 0.56800 0.04179 CaM4 0.00000 0.25320 0.50000 0.05000 0.04179 FeM4 0.00000 0.25320 0.50000 0.38200 0.04179 SiT1 0.28230 0.08450 0.26760 0.95300 0.01203 FeT1 0.28230 0.08450 0.26760 0.04700 0.01203 SiT2 0.30120 0.16590 0.78430 1.00000 0.01115 H1 0.20310 0.00000 0.70500 1.00000 0.12792 O1 0.11340 0.08880 0.20820 1.00000 0.01494 O2 0.12460 0.17360 0.71150 1.00000 0.01494 O3 0.11290 0.00000 0.71490 1.00000 0.00975 O4 0.37510 0.24090 0.76740 1.00000 0.01760 O5 0.34720 0.12790 0.05530 1.00000 0.01748 O6 0.34620 0.12120 0.55350 1.00000 0.01912 O7 0.33520 0.00000 0.27090 1.00000 0.01925