data_global _chemical_name_mineral 'Parwelite' loop_ _publ_author_name 'Marsh R E' 'Schomaker V' _journal_name_full 'Inorganic Chemistry' _journal_volume 18 _journal_year 1979 _journal_page_first 2331 _journal_page_last 2336 _publ_section_title ; Some incorrect space groups in Inorganic Chemistry, Volume 16 ; _database_code_amcsd 0012688 _chemical_compound_source 'Langban, Sweden' _chemical_formula_sum '(Mn4.08 Mg.92) Sb As Si O12' _cell_length_a 10.048 _cell_length_b 19.418 _cell_length_c 9.735 _cell_angle_alpha 90 _cell_angle_beta 95.83 _cell_angle_gamma 90 _cell_volume 1889.591 _exptl_crystal_density_diffrn 4.663 _symmetry_space_group_name_H-M 'A 1 2/a 1' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2+y,1/2+z' '1/2+x,-y,z' '1/2+x,1/2-y,1/2+z' '1/2-x,y,-z' '1/2-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 MnM1 0.50000 0.00000 0.50000 0.81000 ? MgM1 0.50000 0.00000 0.50000 0.19000 ? MnM2 0.00000 0.00000 0.00000 0.90000 ? MgM2 0.00000 0.00000 0.00000 0.10000 ? MnM3 0.25000 0.11018 0.50000 0.90000 ? MgM3 0.25000 0.11018 0.50000 0.10000 ? MnM4 0.75000 0.14234 0.50000 0.95000 ? MgM4 0.75000 0.14234 0.50000 0.05000 ? MnM56 0.49343 0.10337 0.74725 0.84000 ? MgM56 0.49343 0.10337 0.74725 0.16000 ? MnM7 0.25000 0.13091 0.00000 0.93000 ? MgM7 0.25000 0.13091 0.00000 0.07000 ? MnM8 0.75000 0.12603 0.00000 0.83000 ? MgM8 0.75000 0.12603 0.00000 0.17000 ? MnM910 0.51209 0.25461 0.46741 0.58000 ? MgM910 0.51209 0.25461 0.46741 0.42000 ? Sb12 0.24933 -0.00460 0.24947 1.00000 ? As12 0.18359 0.25483 0.29369 1.00000 ? Si12 0.49334 0.12043 0.25398 1.00000 ? O1 0.38940 0.06680 0.32480 1.00000 0.01279 O2 0.84580 0.06880 0.37890 1.00000 0.01165 O3 0.13850 0.03530 0.38180 1.00000 0.01165 O4 0.34570 0.06140 0.88030 1.00000 0.01317 O5 0.63990 0.04320 0.88420 1.00000 0.01507 O6 0.89710 0.07220 0.82060 1.00000 0.01343 O7 0.56170 0.16310 0.38360 1.00000 0.01469 O8 0.82590 0.24110 0.37850 1.00000 0.01735 O9 0.14540 0.17790 0.35880 1.00000 0.01760 O10 0.57500 0.18960 0.85810 1.00000 0.01558 O11 0.82890 0.21790 0.87090 1.00000 0.01849 O12 0.08910 0.16290 0.86920 1.00000 0.01241 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 MnM1 0.01190 0.02170 0.01310 0.00170 -0.00160 -0.00280 MgM1 0.01190 0.02170 0.01310 0.00170 -0.00160 -0.00280 MnM2 0.01000 0.02130 0.01330 0.00020 -0.00060 -0.00400 MgM2 0.01000 0.02130 0.01330 0.00020 -0.00060 -0.00400 MnM3 0.01970 0.01430 0.01750 0.00000 -0.00880 0.00000 MgM3 0.01970 0.01430 0.01750 0.00000 -0.00880 0.00000 MnM4 0.01160 0.01640 0.01380 0.00000 -0.00140 0.00000 MgM4 0.01160 0.01640 0.01380 0.00000 -0.00140 0.00000 MnM56 0.01110 0.01400 0.01290 -0.00020 -0.00230 -0.00070 MgM56 0.01110 0.01400 0.01290 -0.00020 -0.00230 -0.00070 MnM7 0.01070 0.01980 0.01230 0.00000 -0.00210 0.00000 MgM7 0.01070 0.01980 0.01230 0.00000 -0.00210 0.00000 MnM8 0.01810 0.01470 0.01600 0.00000 -0.00560 0.00000 MgM8 0.01810 0.01470 0.01600 0.00000 -0.00560 0.00000 MnM910 0.01170 0.01520 0.01210 0.00100 -0.00280 -0.00030 MgM910 0.01170 0.01520 0.01210 0.00100 -0.00280 -0.00030 Sb12 0.00980 0.01280 0.01030 0.00040 -0.00070 0.00010 As12 0.01390 0.01710 0.01350 -0.00010 -0.00210 0.00060 Si12 0.00920 0.01400 0.01060 -0.00010 -0.00170 0.00020