data_global _chemical_name_mineral 'Pumpellyite-(Mg)' loop_ _publ_author_name 'Hamada M' 'Akasaka M' 'Seto S' 'Makino K' _journal_name_full 'American Mineralogist' _journal_volume 95 _journal_year 2010 _journal_page_first 1294 _journal_page_last 1304 _publ_section_title ; Crystal chemistry of chromian pumpellyite from Osayama, Okayama Prefecture, Japan Sample: ocp1016 ; _database_code_amcsd 0017601 _chemical_compound_source 'Osayama ultramafic body, Okayama, Japan' _chemical_formula_sum 'Ca2 Mg.48 Mn.02 Fe.09 Cr.42 Al1.99 Si3 O14 H' _cell_length_a 19.174 _cell_length_b 5.9194 _cell_length_c 8.830 _cell_angle_alpha 90 _cell_angle_beta 97.497 _cell_angle_gamma 90 _cell_volume 993.625 _exptl_crystal_density_diffrn 3.227 _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 CaW1 0.33953 0.50000 0.25077 1.00000 0.01950 CaW2 0.15443 0.50000 0.19033 1.00000 0.02300 MgX 0.25000 0.25000 0.50000 0.48000 0.01970 MnX 0.25000 0.25000 0.50000 0.02000 0.01970 FeX 0.25000 0.25000 0.50000 0.09000 0.01970 CrX 0.25000 0.25000 0.50000 0.10000 0.01970 AlX 0.25000 0.25000 0.50000 0.31000 0.01970 AlY 0.49569 0.24607 0.25472 0.84000 0.01570 CrY 0.49569 0.24607 0.25472 0.16000 0.01570 SiZ1 0.09000 0.00000 0.05050 1.00000 0.01670 SiZ2 0.24745 0.00000 0.16590 1.00000 0.01800 SiZ3 0.40310 0.00000 0.46570 1.00000 0.01670 O1 0.07116 0.22530 0.13660 1.00000 0.02100 O2 0.24590 0.23150 0.26540 1.00000 0.02320 O3 0.41680 0.22270 0.36660 1.00000 0.01970 O4 0.44520 0.50000 0.13130 1.00000 0.01730 O-h5 0.45730 0.00000 0.13210 1.00000 0.01790 O6 0.04510 0.50000 0.36920 1.00000 0.01930 O-h7 0.03370 0.00000 0.36940 1.00000 0.02190 O8 0.17590 0.00000 0.03620 1.00000 0.02050 O9 0.17520 0.50000 0.47730 1.00000 0.02430 O10 0.31340 0.00000 0.06740 1.00000 0.02610 O11 0.18510 0.00000 0.49900 1.00000 0.02090 H10 0.32000 0.00000 0.17940 1.00000 0.05000 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 CaW1 0.01850 0.02000 0.02120 0.00000 0.00650 0.00000 CaW2 0.02040 0.01690 0.03140 0.00000 0.00250 0.00000 MgX 0.02040 0.01670 0.02280 0.00070 0.00670 -0.00030 MnX 0.02040 0.01670 0.02280 0.00070 0.00670 -0.00030 FeX 0.02040 0.01670 0.02280 0.00070 0.00670 -0.00030 CrX 0.02040 0.01670 0.02280 0.00070 0.00670 -0.00030 AlX 0.02040 0.01670 0.02280 0.00070 0.00670 -0.00030 AlY 0.01630 0.01330 0.01810 0.00000 0.00500 0.00030 CrY 0.01630 0.01330 0.01810 0.00000 0.00500 0.00030 SiZ1 0.01630 0.01640 0.01770 0.00000 0.00390 0.00000 SiZ2 0.01960 0.01630 0.01830 0.00000 0.00360 0.00000 SiZ3 0.01640 0.01660 0.01810 0.00000 0.00680 0.00000 O1 0.01840 0.02010 0.02530 0.00090 0.00630 0.00080 O2 0.02400 0.01740 0.02860 -0.00150 0.00500 0.00310 O3 0.02050 0.01940 0.01990 0.00120 0.00560 0.00150 O4 0.01700 0.01500 0.02100 0.00000 0.00510 0.00000 O-h5 0.01900 0.01800 0.01800 0.00000 0.00600 0.00000 O6 0.01900 0.01700 0.02300 0.00000 0.00600 0.00000 O-h7 0.02800 0.01800 0.02100 0.00000 0.00410 0.00000 O8 0.02000 0.02600 0.01700 0.00000 0.00590 0.00000 O9 0.01800 0.03100 0.02400 0.00000 0.00600 0.00000 O10 0.02300 0.03800 0.01800 0.00000 0.00690 0.00000 O11 0.01900 0.02600 0.02000 0.00000 0.00980 0.00000