data_global _chemical_name_mineral 'Pumpellyite-(Al)' 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: ocp1028 ; _database_code_amcsd 0017599 _chemical_compound_source 'Osayama ultramafic body, Okayama, Japan' _chemical_formula_sum 'Ca2 Mg.4 Mn.01 Fe.03 Cr.31 Al2.25 Si3 O14 H2' _cell_length_a 19.105 _cell_length_b 5.9021 _cell_length_c 8.8143 _cell_angle_alpha 90 _cell_angle_beta 97.513 _cell_angle_gamma 90 _cell_volume 985.365 _exptl_crystal_density_diffrn 3.230 _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 0.33946 0.50000 0.25015 1.00000 0.01400 CaW2 0.15447 0.50000 0.19028 1.00000 0.01730 MgX 0.25000 0.25000 0.50000 0.40000 0.01380 MnX 0.25000 0.25000 0.50000 0.01000 0.01380 FeX 0.25000 0.25000 0.50000 0.03000 0.01380 CrX 0.25000 0.25000 0.50000 0.15000 0.01380 AlX 0.25000 0.25000 0.50000 0.41000 0.01380 CrY 0.49567 0.24622 0.25490 0.08000 0.01030 AlY 0.49567 0.24622 0.25490 0.92000 0.01030 SiZ1 0.08974 0.00000 0.05028 1.00000 0.01010 SiZ2 0.24766 0.00000 0.16570 1.00000 0.01100 SiZ3 0.40311 0.00000 0.46569 1.00000 0.01060 O1 0.07104 0.22420 0.13690 1.00000 0.01380 O2 0.24594 0.22990 0.26580 1.00000 0.01580 O3 0.41682 0.22230 0.36720 1.00000 0.01480 O4 0.44500 0.50000 0.13050 1.00000 0.01320 O-h5 0.45810 0.00000 0.13190 1.00000 0.01440 O6 0.04450 0.50000 0.36990 1.00000 0.01190 O-h7 0.03270 0.00000 0.36790 1.00000 0.01590 O8 0.17550 0.00000 0.03660 1.00000 0.01470 O9 0.17600 0.50000 0.47790 1.00000 0.01590 O10 0.31320 0.00000 0.06540 1.00000 0.02030 O11 0.18540 0.00000 0.49750 1.00000 0.01270 H7 0.44000 0.00000 0.47970 1.00000 0.05000 H11 0.13750 0.00000 0.44200 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 0.00950 0.01840 0.01440 0.00000 0.00260 0.00000 CaW2 0.01160 0.01340 0.02650 0.00000 0.00040 0.00000 MgX 0.01220 0.01460 0.01500 0.00030 0.00340 -0.00030 MnX 0.01220 0.01460 0.01500 0.00030 0.00340 -0.00030 FeX 0.01220 0.01460 0.01500 0.00030 0.00340 -0.00030 CrX 0.01220 0.01460 0.01500 0.00030 0.00340 -0.00030 AlX 0.01220 0.01460 0.01500 0.00030 0.00340 -0.00030 CrY 0.00940 0.01130 0.01040 0.00040 0.00160 -0.00020 AlY 0.00940 0.01130 0.01040 0.00040 0.00160 -0.00020 SiZ1 0.00980 0.01070 0.00960 0.00000 0.00080 0.00000 SiZ2 0.00980 0.01100 0.01200 0.00000 0.00090 0.00000 SiZ3 0.01060 0.01050 0.01060 0.00000 0.00130 0.00000 O1 0.00870 0.01890 0.01460 -0.00300 0.00390 -0.00040 O2 0.01120 0.01670 0.01880 -0.00140 -0.00140 0.00080 O3 0.01170 0.01880 0.01390 0.00250 0.00240 0.00030 O4 0.00960 0.02000 0.00860 0.00000 -0.00230 0.00000 O-h5 0.01400 0.01900 0.00980 0.00000 -0.00120 0.00000 O6 0.00740 0.01800 0.01010 0.00000 -0.00030 0.00000 O-h7 0.01400 0.02000 0.01310 0.00000 0.00090 0.00000 O8 0.01400 0.01800 0.01180 0.00000 -0.00010 0.00000 O9 0.01200 0.02200 0.01400 0.00000 0.00160 0.00000 O10 0.01200 0.03100 0.01800 0.00000 0.00170 0.00000 O11 0.00740 0.01800 0.01400 0.00000 0.00550 0.00000