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 pyrxomangite Sample: T = 600 C Note: Si1x changed to a more reasonable value. ; _database_code_amcsd 0001171 _chemical_formula_sum 'Mn6.775 Mg.225 Si7 O21' _cell_length_a 9.754 _cell_length_b 10.617 _cell_length_c 17.506 _cell_angle_alpha 111.99 _cell_angle_beta 102.56 _cell_angle_gamma 82.97 _cell_volume 1639.091 _exptl_crystal_density_diffrn 3.689 _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 -0.00150 0.03910 0.10500 0.97300 0.02533 Mg1 -0.00150 0.03910 0.10500 0.02700 0.02533 Mn2 -0.00160 0.16930 0.31350 0.95200 0.02533 Mg2 -0.00160 0.16930 0.31350 0.04800 0.02533 Mn3 0.00200 0.07200 0.60640 0.96200 0.02406 Mg3 0.00200 0.07200 0.60640 0.03800 0.02406 Mn4 0.01640 0.17920 0.08720 0.96700 0.02660 Mg4 0.01640 0.17920 0.08720 0.03300 0.02660 Mn5 0.00420 0.26940 0.50940 1.00000 0.03420 Mn6 0.06310 0.26540 0.01970 0.92100 0.03546 Mg6 0.06310 0.26540 0.01970 0.07900 0.03546 Mn7 -0.01080 0.36860 0.21010 1.00000 0.03546 Si1 0.20470 0.44380 0.93620 1.00000 0.01773 Si2 0.21240 0.33530 0.75270 1.00000 0.01646 Si3 0.21390 0.53370 0.66280 1.00000 0.01773 Si4 0.20720 0.42520 0.46920 1.00000 0.01773 Si5 0.21040 0.63000 0.38030 1.00000 0.01646 Si6 0.20710 0.52810 0.18980 1.00000 0.01520 Si7 0.20270 0.70830 0.08950 1.00000 0.01520 OA1 0.13040 0.07200 0.03010 1.00000 0.02280 OA2 0.11980 0.18560 0.22790 1.00000 0.01646 OA3 0.11980 0.96230 0.31250 1.00000 0.02026 OA4 0.12680 0.09270 0.52210 1.00000 0.02660 OA5 0.12350 0.87200 0.60520 1.00000 0.02153 OA6 0.12680 0.98970 0.80760 1.00000 0.02280 OA7 0.13310 0.78110 0.89520 1.00000 0.02026 OA8 0.09810 0.83770 0.09410 1.00000 0.02280 OB1 0.13270 0.31500 0.93260 1.00000 0.02660 OB2 0.12580 0.20250 0.72410 1.00000 0.02280 OB3 0.12450 0.66300 0.71150 1.00000 0.02533 OB4 0.12130 0.29030 0.42810 1.00000 0.02786 OB5 0.12750 0.76980 0.42090 1.00000 0.02660 OB6 0.11980 0.39670 0.13650 1.00000 0.02280 OC1 0.17140 0.44860 0.84190 1.00000 0.02153 OC2 0.16490 0.40600 0.68220 1.00000 0.02660 OC3 0.16460 0.49620 0.56110 1.00000 0.02913 OC4 0.15460 0.53000 0.41930 1.00000 0.02786 OC5 0.15640 0.56770 0.27930 1.00000 0.03040 OC6 0.15700 0.65740 0.15810 1.00000 0.02280 OC7 0.14690 0.59130 0.99770 1.00000 0.02406