data_global _chemical_name_mineral 'Pyroxmangite' loop_ _publ_author_name 'Pinckney L R' 'Burnham C W' _journal_name_full 'American Mineralogist' _journal_volume 73 _journal_year 1988 _journal_page_first 809 _journal_page_last 817 _publ_section_title ; High-temperature crystal structure of pyroxmangite Sample: T = 200 C ; _database_code_amcsd 0001169 _chemical_formula_sum 'Mn6.775 Mg.225 Si7 O21' _cell_length_a 9.715 _cell_length_b 10.549 _cell_length_c 17.424 _cell_angle_alpha 112.05 _cell_angle_beta 102.83 _cell_angle_gamma 82.94 _cell_volume 1612.195 _exptl_crystal_density_diffrn 3.750 _symmetry_space_group_name_H-M 'C -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' 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 Mn1 -0.00140 0.04110 0.10520 0.97300 0.01520 Mg1 -0.00140 0.04110 0.10520 0.02700 0.01520 Mn2 -0.00150 0.16950 0.31290 0.95200 0.01393 Mg2 -0.00150 0.16950 0.31290 0.04800 0.01393 Mn3 0.00220 0.06940 0.60590 0.96200 0.01267 Mg3 0.00220 0.06940 0.60590 0.03800 0.01267 Mn4 0.01540 0.17760 0.80670 0.96700 0.01393 Mg4 0.01540 0.17760 0.80670 0.03300 0.01393 Mn5 0.00400 0.26980 0.50990 1.00000 0.01900 Mn6 0.06280 0.26420 0.01860 0.92100 0.02153 Mg6 0.06280 0.26420 0.01860 0.07900 0.02153 Mn7 -0.00970 0.36960 0.20940 1.00000 0.01900 Si1 0.20340 0.44380 0.93540 1.00000 0.01140 Si2 0.21170 0.33340 0.75240 1.00000 0.01013 Si3 0.21260 0.53280 0.66290 1.00000 0.01140 Si4 0.20690 0.42610 0.47010 1.00000 0.00887 Si5 0.21080 0.63080 0.38050 1.00000 0.01013 Si6 0.20770 0.52890 0.19010 1.00000 0.00887 Si7 0.20360 0.70910 0.08950 1.00000 0.00887 OA1 0.12980 0.07230 0.03020 1.00000 0.01646 OA2 0.11980 0.18770 0.22760 1.00000 0.01267 OA3 0.11940 0.96340 0.31110 1.00000 0.00887 OA4 0.12540 0.09250 0.52140 1.00000 0.01520 OA5 0.12180 0.87270 0.60630 1.00000 0.00887 OA6 0.12660 0.98880 0.80720 1.00000 0.01393 OA7 0.13180 0.78270 0.89810 1.00000 0.01393 OA8 0.09910 0.84060 0.09450 1.00000 0.01267 OB1 0.13220 0.30960 0.92880 1.00000 0.02026 OB2 0.12580 0.19680 0.72220 1.00000 0.01393 OB3 0.12480 0.66030 0.71070 1.00000 0.01393 OB4 0.12150 0.29070 0.42670 1.00000 0.01520 OB5 0.12930 0.77090 0.42170 1.00000 0.01393 OB6 0.12250 0.39740 0.13410 1.00000 0.01013 OC1 0.16990 0.44740 0.83880 1.00000 0.01646 OC2 0.16400 0.40250 0.68160 1.00000 0.01520 OC3 0.16260 0.50010 0.56370 1.00000 0.01646 OC4 0.15310 0.53130 0.41840 1.00000 0.01520 OC5 0.15500 0.56720 0.27830 1.00000 0.01267 OC6 0.15620 0.66170 0.16100 1.00000 0.01140 OC7 0.14590 0.59200 0.99650 1.00000 0.01646