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: ocp0604 ; _database_code_amcsd 0017598 _chemical_compound_source 'Osayama ultramafic body, Okayama, Japan' _chemical_formula_sum 'Ca2 Mg.45 Mn.01 Fe.05 Cr.27 Al2.22 Si3 O14 H2' _cell_length_a 19.0935 _cell_length_b 5.900 _cell_length_c 8.810 _cell_angle_alpha 90 _cell_angle_beta 97.540 _cell_angle_gamma 90 _cell_volume 983.880 _exptl_crystal_density_diffrn 3.231 _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 0.33949 0.50000 0.25040 1.00000 0.01240 CaW2 0.15470 0.50000 0.19020 1.00000 0.01570 MgX 0.25000 0.25000 0.50000 0.45000 0.01050 MnX 0.25000 0.25000 0.50000 0.01000 0.01050 FeX 0.25000 0.25000 0.50000 0.05000 0.01050 CrX 0.25000 0.25000 0.50000 0.11000 0.01050 AlX 0.25000 0.25000 0.50000 0.38000 0.01050 CrY 0.49569 0.24610 0.25461 0.08000 0.00930 AlY 0.49569 0.24610 0.25461 0.92000 0.00930 SiZ1 0.08983 0.00000 0.05010 1.00000 0.00990 SiZ2 0.24745 0.00000 0.16610 1.00000 0.01010 SiZ3 0.40294 0.00000 0.46600 1.00000 0.00910 O1 0.07060 0.22420 0.13750 1.00000 0.01320 O2 0.24608 0.22970 0.26620 1.00000 0.01380 O3 0.41750 0.22150 0.36760 1.00000 0.01310 O4 0.44490 0.50000 0.13090 1.00000 0.00930 O-h5 0.45790 0.00000 0.13220 1.00000 0.01210 O6 0.04450 0.50000 0.36910 1.00000 0.00910 O-h7 0.03310 0.00000 0.36790 1.00000 0.01250 O8 0.17580 0.00000 0.03650 1.00000 0.01090 O9 0.17620 0.50000 0.47880 1.00000 0.01480 O10 0.31300 0.00000 0.06740 1.00000 0.01990 O11 0.18560 0.00000 0.49880 1.00000 0.01435 H5 0.40640 0.00000 0.13000 1.00000 0.05000 H7 0.05000 0.00000 0.47800 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 0.00990 0.01540 0.01210 0.00000 0.00230 0.00000 CaW2 0.01040 0.01000 0.02570 0.00000 -0.00130 0.00000 MgX 0.01370 0.00650 0.01160 0.00040 0.00250 -0.00010 MnX 0.01370 0.00650 0.01160 0.00040 0.00250 -0.00010 FeX 0.01370 0.00650 0.01160 0.00040 0.00250 -0.00010 CrX 0.01370 0.00650 0.01160 0.00040 0.00250 -0.00010 AlX 0.01370 0.00650 0.01160 0.00040 0.00250 -0.00010 CrY 0.00800 0.01090 0.00910 0.00100 0.00180 0.00000 AlY 0.00800 0.01090 0.00910 0.00100 0.00180 0.00000 SiZ1 0.00780 0.01330 0.00800 0.00000 -0.00060 0.00000 SiZ2 0.00740 0.01140 0.01080 0.00000 -0.00150 0.00000 SiZ3 0.00790 0.01240 0.00710 0.00000 0.00090 0.00000 O1 0.01500 0.01400 0.01100 0.00210 0.00220 -0.00240 O2 0.01200 0.01300 0.01500 0.00360 -0.00190 -0.00100 O3 0.01300 0.01200 0.01400 -0.00040 0.00090 0.00200 O4 0.00400 0.01400 0.00900 0.00000 -0.00400 0.00000 O-h5 0.00500 0.01800 0.01200 0.00000 -0.00200 0.00000 O6 0.00100 0.01500 0.01000 0.00000 -0.00300 0.00000 O-h7 0.00800 0.01900 0.01000 0.00000 -0.00200 0.00000 O8 0.01200 0.00900 0.01100 0.00000 0.00100 0.00000 O9 0.01200 0.02600 0.00800 0.00000 0.00300 0.00000 O10 0.01000 0.03400 0.01500 0.00000 0.00100 0.00000 O11 0.01600 0.01400 0.01100 0.00000 0.00400 0.00000