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: ocp1013 ; _database_code_amcsd 0017600 _chemical_compound_source 'Osayama ultramafic body, Okayama, Japan' _chemical_formula_sum 'Ca2 Mg.45 Mn.02 Fe.08 Cr.46 Al1.99 Si3 O14' _cell_length_a 19.1558 _cell_length_b 5.9125 _cell_length_c 8.844 _cell_angle_alpha 90 _cell_angle_beta 97.448 _cell_angle_gamma 90 _cell_volume 993.209 _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 0.33942 0.50000 0.25044 1.00000 0.02500 CaW2 0.15450 0.50000 0.19028 1.00000 0.02860 MgX 0.25000 0.25000 0.50000 0.45000 0.02420 MnX 0.25000 0.25000 0.50000 0.02000 0.02420 FeX 0.25000 0.25000 0.50000 0.08000 0.02420 CrX 0.25000 0.25000 0.50000 0.12000 0.02420 AlX 0.25000 0.25000 0.50000 0.33000 0.02420 AlY 0.49572 0.24633 0.25492 0.83000 0.01980 CrY 0.49572 0.24633 0.25492 0.17000 0.01980 SiZ1 0.08990 0.00000 0.05020 1.00000 0.02220 SiZ2 0.24740 0.00000 0.16550 1.00000 0.02300 SiZ3 0.40304 0.00000 0.46600 1.00000 0.02190 O1 0.07125 0.22470 0.13680 1.00000 0.02500 O2 0.24590 0.23160 0.26570 1.00000 0.02680 O3 0.41705 0.22300 0.36720 1.00000 0.02430 O4 0.44520 0.50000 0.13190 1.00000 0.02110 O-h5 0.45700 0.00000 0.13180 1.00000 0.02560 O6 0.04430 0.50000 0.36890 1.00000 0.02390 O-h7 0.03380 0.00000 0.37030 1.00000 0.02580 O8 0.17580 0.00000 0.03640 1.00000 0.02550 O9 0.17610 0.50000 0.47930 1.00000 0.02870 O10 0.31380 0.00000 0.06800 1.00000 0.03000 O11 0.18540 0.00000 0.49880 1.00000 0.02980 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 0.01000 0.02910 0.03810 0.00000 0.01110 0.00000 CaW2 0.01200 0.02600 0.04890 0.00000 0.00840 0.00000 MgX 0.01250 0.02450 0.03780 -0.00090 0.01190 -0.00110 MnX 0.01250 0.02450 0.03780 -0.00090 0.01190 -0.00110 FeX 0.01250 0.02450 0.03780 -0.00090 0.01190 -0.00110 CrX 0.01250 0.02450 0.03780 -0.00090 0.01190 -0.00110 AlX 0.01250 0.02450 0.03780 -0.00090 0.01190 -0.00110 AlY 0.00770 0.02030 0.03320 0.00100 0.00980 0.00070 CrY 0.00770 0.02030 0.03320 0.00100 0.00980 0.00070 SiZ1 0.00720 0.02520 0.03580 0.00000 0.00870 0.00000 SiZ2 0.01050 0.02460 0.03510 0.00000 0.00820 0.00000 SiZ3 0.00810 0.02490 0.03460 0.00000 0.00960 0.00000 O1 0.01270 0.02660 0.03800 -0.00140 0.01220 -0.00190 O2 0.01330 0.02780 0.04100 -0.00230 0.00960 -0.00070 O3 0.01430 0.02680 0.03450 0.00330 0.01340 0.00170 O4 0.00890 0.02500 0.03000 0.00000 0.00600 0.00000 O-h5 0.01300 0.02600 0.03900 0.00000 0.00660 0.00000 O6 0.01300 0.02400 0.03700 0.00000 0.00920 0.00000 O-h7 0.01400 0.02800 0.03500 0.00000 0.00310 0.00000 O8 0.00800 0.03600 0.03300 0.00000 0.00570 0.00000 O9 0.00800 0.03800 0.04200 0.00000 0.00960 0.00000 O10 0.01200 0.04300 0.03700 0.00000 0.00910 0.00000 O11 0.01100 0.03700 0.04400 0.00000 0.01230 0.00000