data_global _chemical_name_mineral 'Pumpellyite-(Mg)' loop_ _publ_author_name 'Nagashima M' 'Akasaka M' 'Ikeda K' 'Kyono A' 'Makino K' _journal_name_full 'Journal of Mineralogical and Petrological Sciences' _journal_volume 105 _journal_year 2010 _journal_page_first 187 _journal_page_last 193 _publ_section_title ; X-ray single-crystal and optical spectroscopic study of chromian pumpellyite from Sarany, Urals, Russia ; _database_code_amcsd 0018298 _chemical_compound_source 'Sarany, Ural Mountains, Russia' _chemical_formula_sum 'Ca2 Mg.49 Cr.824 Al1.686 Si3 O14 H4' _cell_length_a 8.807 _cell_length_b 5.943 _cell_length_c 19.18 _cell_angle_alpha 90 _cell_angle_beta 97.44 _cell_angle_gamma 90 _cell_volume 995.430 _exptl_crystal_density_diffrn 3.287 _symmetry_space_group_name_H-M 'A 1 2/m 1' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2+y,1/2+z' '-x,y,-z' '-x,1/2+y,1/2-z' 'x,-y,z' 'x,1/2-y,1/2+z' '-x,-y,-z' '-x,1/2-y,1/2-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 0.25077 0.50000 0.33966 1.00000 0.00655 CaW2 0.18917 0.50000 0.15457 1.00000 0.00911 MgX 0.50000 0.25000 0.25000 0.49000 0.00430 CrX 0.50000 0.25000 0.25000 0.30800 0.00430 AlX 0.50000 0.25000 0.25000 0.20200 0.00430 AlY 0.25431 0.24666 0.49562 0.74200 0.00370 CrY 0.25431 0.24666 0.49562 0.25800 0.00370 SiZ1 0.05059 0.00000 0.09043 1.00000 0.00461 SiZ2 0.16573 0.00000 0.24804 1.00000 0.00511 SiZ3 0.46542 0.00000 0.40274 1.00000 0.00479 O1 0.13765 0.22510 0.07205 1.00000 0.00660 O2 0.26625 0.23080 0.24618 1.00000 0.00710 O3 0.36692 0.22310 0.41643 1.00000 0.00710 O4 0.13090 0.50000 0.44493 1.00000 0.00520 O-h5 0.13090 0.50000 0.45754 1.00000 0.00750 O6 0.36970 0.50000 0.04490 1.00000 0.00610 O-h7 0.37000 0.00000 0.03388 1.00000 0.00850 O8 0.03530 0.00000 0.17616 1.00000 0.00640 O9 0.47690 0.50000 0.17662 1.00000 0.00830 O-h10 0.06660 0.00000 0.31382 1.00000 0.00950 O-h11 0.50240 0.50000 0.31525 1.00000 0.00810 H5 0.02000 0.00000 0.45900 1.00000 0.05000 H7 0.48180 0.00000 0.04500 1.00000 0.05000 H10 0.12100 0.00000 0.36190 1.00000 0.05000 H11 0.57800 0.50000 0.35790 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 0.00690 0.00840 0.00450 0.00000 0.00147 0.00000 CaW2 0.01630 0.00560 0.00490 0.00000 -0.00070 0.00000 MgX 0.00490 0.00390 0.00430 0.00000 0.00120 0.00000 CrX 0.00490 0.00390 0.00430 0.00000 0.00120 0.00000 AlX 0.00490 0.00390 0.00430 0.00000 0.00120 0.00000 AlY 0.00410 0.00400 0.00300 -0.00010 0.00091 0.00007 CrY 0.00410 0.00400 0.00300 -0.00010 0.00091 0.00007 SiZ1 0.00470 0.00490 0.00410 0.00000 0.00030 0.00000 SiZ2 0.00580 0.00510 0.00420 0.00000 0.00000 0.00000 SiZ3 0.00480 0.00610 0.00350 0.00000 0.00080 0.00000 O1 0.00770 0.00660 0.00540 -0.00040 0.00080 -0.00050 O2 0.00940 0.00640 0.00520 -0.00020 -0.00010 0.00010 O3 0.00880 0.00650 0.00630 0.00080 0.00180 0.00070 O4 0.00580 0.00540 0.00440 0.00000 0.00040 0.00000 O-h5 0.00660 0.00950 0.00600 0.00000 -0.00050 0.00000 O6 0.00570 0.00750 0.00490 0.00000 0.00040 0.00000 O-h7 0.00590 0.00870 0.01050 0.00000 0.00050 0.00000 O8 0.00620 0.01010 0.00260 0.00000 -0.00030 0.00000 O9 0.00730 0.01440 0.00330 0.00000 0.00070 0.00000 O-h10 0.00780 0.01690 0.00380 0.00000 0.00090 0.00000 O-h11 0.00740 0.01150 0.00560 0.00000 0.00170 0.00000