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: ocp1211 ; _database_code_amcsd 0017597 _chemical_compound_source 'Osayama ultramafic body, Okayama, Japan' _chemical_formula_sum 'Ca2 Mg.47 Mn.01 Fe.1 Cr.04 Al2.36 Ti.02 Si3 O14 H3' _cell_length_a 19.1129 _cell_length_b 5.8963 _cell_length_c 8.818 _cell_angle_alpha 90 _cell_angle_beta 97.449 _cell_angle_gamma 90 _cell_volume 985.361 _exptl_crystal_density_diffrn 3.207 _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 0.33945 0.50000 0.25010 1.00000 0.01430 CaW2 0.15449 0.50000 0.19087 1.00000 0.01810 MgX 0.25000 0.25000 0.50000 0.47000 0.01410 MnX 0.25000 0.25000 0.50000 0.01000 0.01410 FeX 0.25000 0.25000 0.50000 0.10000 0.01410 CrX 0.25000 0.25000 0.50000 0.04000 0.01410 AlX 0.25000 0.25000 0.50000 0.38000 0.01410 AlY 0.49561 0.24602 0.25485 0.99000 0.00880 TiY 0.49561 0.24602 0.25485 0.01000 0.00880 SiZ1 0.08985 0.00000 0.05072 1.00000 0.01130 SiZ2 0.24752 0.00000 0.16555 1.00000 0.01190 SiZ3 0.40308 0.00000 0.46562 1.00000 0.01090 O1 0.07094 0.22530 0.13720 1.00000 0.01550 O2 0.24570 0.23170 0.26590 1.00000 0.01460 O3 0.41746 0.22360 0.36690 1.00000 0.01520 O4 0.44478 0.50000 0.13060 1.00000 0.01140 O-h5 0.45770 0.00000 0.13250 1.00000 0.01470 O6 0.04494 0.50000 0.37020 1.00000 0.01270 O-h7 0.03330 0.00000 0.36770 1.00000 0.01490 O8 0.17540 0.00000 0.03560 1.00000 0.01610 O9 0.17610 0.50000 0.47790 1.00000 0.01560 O10 0.31310 0.00000 0.06640 1.00000 0.02030 O11 0.18520 0.00000 0.49710 1.00000 0.01660 H7 0.03500 0.00000 0.47920 1.00000 0.05000 H10 0.36200 0.00000 0.11800 1.00000 0.05000 H11 0.13380 0.00000 0.47100 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 0.01200 0.01740 0.01400 0.00000 0.00300 0.00000 CaW2 0.01300 0.01420 0.02650 0.00000 0.00060 0.00000 MgX 0.01490 0.01330 0.01450 0.00050 0.00290 -0.00020 MnX 0.01490 0.01330 0.01450 0.00050 0.00290 -0.00020 FeX 0.01490 0.01330 0.01450 0.00050 0.00290 -0.00020 CrX 0.01490 0.01330 0.01450 0.00050 0.00290 -0.00020 AlX 0.01490 0.01330 0.01450 0.00050 0.00290 -0.00020 AlY 0.00920 0.00900 0.00880 0.00000 0.00320 0.00070 TiY 0.00920 0.00900 0.00880 0.00000 0.00320 0.00070 SiZ1 0.01040 0.01250 0.01130 0.00000 0.00200 0.00000 SiZ2 0.01200 0.01190 0.01180 0.00000 0.00100 0.00000 SiZ3 0.00960 0.01280 0.01030 0.00000 0.00120 0.00000 O1 0.01520 0.01480 0.01760 -0.00280 0.00660 -0.00040 O2 0.01510 0.01130 0.01670 -0.00180 -0.00080 0.00080 O3 0.01640 0.01460 0.01540 0.00210 0.00500 0.00020 O4 0.00780 0.01290 0.01270 0.00000 -0.00100 0.00000 O-h5 0.01310 0.01500 0.01550 0.00000 0.00000 0.00000 O6 0.01190 0.01240 0.01440 0.00000 0.00370 0.00000 O-h7 0.01700 0.01500 0.01290 0.00000 0.00270 0.00000 O8 0.01260 0.02200 0.01320 0.00000 -0.00010 0.00000 O9 0.01280 0.02200 0.01220 0.00000 0.00230 0.00000 O10 0.01270 0.03000 0.01800 0.00000 0.00400 0.00000 O11 0.01500 0.02000 0.01520 0.00000 0.00190 0.00000