data_global _chemical_name_mineral 'Pumpellyite-(Mn2+)' loop_ _publ_author_name 'Artioli G' 'Pavese A' 'Bellotto M' 'Collins S P' 'Lucchetti G' _journal_name_full 'American Mineralogist' _journal_volume 81 _journal_year 1996 _journal_page_first 603 _journal_page_last 610 _publ_section_title ; Mn crystal chemistry in pumpellyite: A resonant scattering powder diffraction Rietveld study using synchrotron radiation Sample: SN5 ; _database_code_amcsd 0001794 _chemical_formula_sum 'Si3 Mg.29 Al2.236 Mn.474 Ca2 O14 H4' _cell_length_a 8.8330 _cell_length_b 5.9153 _cell_length_c 19.1009 _cell_angle_alpha 90 _cell_angle_beta 97.154 _cell_angle_gamma 90 _cell_volume 990.249 _exptl_crystal_density_diffrn 3.259 _symmetry_space_group_name_H-M 'A 1 2/m 1' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2+y,1/2+z' '-x,y,-z' '-x,1/2+y,1/2-z' 'x,-y,z' 'x,1/2-y,1/2+z' '-x,-y,-z' '-x,1/2-y,1/2-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 Si1 0.04280 0.00000 0.08960 1.00000 0.02450 Si2 0.16490 0.00000 0.24900 1.00000 0.02450 Si3 0.45120 0.00000 0.40180 1.00000 0.02450 MgX 0.50000 0.25000 0.25000 0.29000 0.03050 AlX 0.50000 0.25000 0.25000 0.44200 0.03050 MnX 0.50000 0.25000 0.25000 0.26800 0.03050 AlY 0.24780 0.24830 0.49500 0.89700 0.03050 MnY 0.24780 0.24830 0.49500 0.10300 0.03050 Ca1 0.25270 0.50000 0.33880 1.00000 0.02450 Ca2 0.19250 0.50000 0.15480 1.00000 0.02450 O1 0.13600 0.22960 0.07140 1.00000 0.01070 O2 0.27030 0.22640 0.24960 1.00000 0.01070 O3 0.36080 0.22680 0.41540 1.00000 0.01070 O4 0.13490 0.50000 0.44600 1.00000 0.01070 O-H5 0.12830 0.00000 0.45750 1.00000 0.01070 O6 0.37430 0.50000 0.04770 1.00000 0.01070 O-H7 0.37530 0.00000 0.03200 1.00000 0.01070 O8 0.04390 0.00000 0.17670 1.00000 0.01070 O9 0.47610 0.50000 0.17680 1.00000 0.01070 O-H10 0.06770 0.00000 0.31730 1.00000 0.01070 O-H11 0.50450 0.50000 0.31550 1.00000 0.01070