data_global _chemical_name_mineral 'Ingersonite' loop_ _publ_author_name 'Zanazzi P F' 'Chelazzi L' 'Bonazzi P' 'Bindi L' _journal_name_full 'American Mineralogist' _journal_volume 94 _journal_year 2009 _journal_page_first 352 _journal_page_last 358 _publ_section_title ; High-pressure structural behavior of ingersonite, Ca3Mn2+Sb45+O14: An in-situ single-crystal X-ray study Note: P = 0.0001 GPa ; _database_code_amcsd 0004848 _chemical_compound_source 'Langban mine, Varmland, Sweden' _chemical_formula_sum 'Sb3.96 Mg.12 Ca2.8 Mn1.12 O14' _cell_length_a 7.279 _cell_length_b 7.279 _cell_length_c 17.667 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 810.656 _exptl_crystal_density_diffrn 5.425 _symmetry_space_group_name_H-M 'P 31 2 1' loop_ _space_group_symop_operation_xyz 'x,y,z' 'y,x,-z' '-y,x-y,1/3+z' '-x,-x+y,1/3-z' '-x+y,-x,2/3+z' 'x-y,-y,2/3-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 SbB1 0.32050 0.00000 0.33333 1.00000 0.00900 SbB2 0.33060 0.00000 0.83333 0.96000 0.01010 MgB2 0.33060 0.00000 0.83333 0.04000 0.01010 SbB3 0.33400 0.50310 0.83480 0.96000 0.00710 MgB3 0.33400 0.50310 0.83480 0.04000 0.00710 CaA1 0.00000 0.84300 0.66667 0.92000 0.01400 MnA1 0.00000 0.84300 0.66667 0.08000 0.01400 MnA2 0.83900 0.00000 0.83333 0.92000 0.01930 SbA2 0.83900 0.00000 0.83333 0.08000 0.01930 CaA3 0.49800 0.34920 0.66150 0.94000 0.01320 MnA3 0.49800 0.34920 0.66150 0.06000 0.01320 O1 0.20300 0.21700 0.14690 1.00000 0.02400 O2 0.54900 0.60900 0.20280 1.00000 0.02900 O3 0.19400 0.63800 0.14820 1.00000 0.01800 O4 -0.03700 0.31000 0.05610 1.00000 0.02000 O5 -0.05600 0.80100 0.05640 1.00000 0.01500 O6 0.53900 0.40200 0.05570 1.00000 0.01700 O7 0.54000 0.80300 0.05950 1.00000 0.01500 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 SbB1 0.01130 0.00820 0.00630 0.00410 0.00020 0.00030 SbB2 0.01060 0.01060 0.00910 0.00530 -0.00010 -0.00010 MgB2 0.01060 0.01060 0.00910 0.00530 -0.00010 -0.00010 SbB3 0.00830 0.00740 0.00640 0.00450 0.00070 0.00030 MgB3 0.00830 0.00740 0.00640 0.00450 0.00070 0.00030 CaA1 0.00600 0.01900 0.01300 0.00280 -0.00100 -0.00040 MnA1 0.00600 0.01900 0.01300 0.00280 -0.00100 -0.00040 MnA2 0.02400 0.02800 0.00800 0.01420 0.00370 0.00800 SbA2 0.02400 0.02800 0.00800 0.01420 0.00370 0.00800 CaA3 0.01000 0.01200 0.01300 0.00300 -0.00200 0.00100 MnA3 0.01000 0.01200 0.01300 0.00300 -0.00200 0.00100 O1 0.01800 0.04000 0.02000 0.01900 0.00300 0.00400 O2 0.06000 0.04000 0.00900 0.04000 0.00300 0.00200 O3 0.00300 0.02100 0.01800 -0.00400 -0.00200 0.00100 O4 0.02300 0.02300 0.01800 0.01400 -0.00400 -0.00700 O5 0.01600 0.02000 0.01800 -0.00400 -0.00200 0.00200 O6 0.01400 0.02100 0.01200 0.00500 -0.00500 0.00200 O7 0.02300 0.01200 0.01500 0.01300 0.00300 0.00200