data_global _chemical_name_mineral 'Chestermanite' loop_ _publ_author_name 'Alfredsson V' 'Bovin J O' 'Norrestam R' 'Terasaki O' _journal_name_full 'Acta Chemica Scandinavica' _journal_volume 45 _journal_year 1991 _journal_page_first 797 _journal_page_last 804 _publ_section_title ; The structure of the mineral chestermanite, Mg2.25Al0.16Fe0.43Ti0.02Sb0.13O2BO3. A combined single-crystal X-ray and HREM study ; _database_code_amcsd 0011934 _chemical_formula_sum 'Mg9.314 Al.66 Fe1.475 Ti.069 Sb.482 B4 O20' _cell_length_a 18.5250 _cell_length_b 12.272 _cell_length_c 3.0218 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 686.972 _exptl_crystal_density_diffrn 3.634 _symmetry_space_group_name_H-M 'P b a m' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2-y,z' '1/2-x,1/2+y,-z' '1/2-x,1/2+y,z' '1/2+x,1/2-y,-z' 'x,y,-z' '-x,-y,z' '-x,-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 MgM1 0.00000 0.00000 0.00000 0.48400 0.00560 AlM1 0.00000 0.00000 0.00000 0.03400 0.00560 FeM1 0.00000 0.50000 0.00000 0.23300 0.00560 TiM1 0.00000 0.50000 0.00000 0.01100 0.00560 SbM1 0.00000 0.00000 0.00000 0.48200 0.00560 MgM2 0.00000 0.50000 0.00000 0.70600 0.00870 AlM2 0.00000 0.50000 0.00000 0.05000 0.00870 MgM3 0.12470 0.17080 0.50000 0.93400 0.00810 AlM3 0.12470 0.17080 0.50000 0.06600 0.00810 FeM4 0.12750 0.38930 0.00000 0.18100 0.00820 TiM4 0.12750 0.38930 0.00000 0.00900 0.00820 MgM4 0.12750 0.38930 0.00000 0.75600 0.00820 AlM4 0.12750 0.38930 0.00000 0.05400 0.00820 FeM5 0.25700 0.27100 0.00000 0.44000 0.00750 TiM5 0.25700 0.27100 0.00000 0.02000 0.00750 MgM5 0.25700 0.27100 0.00000 0.50400 0.00750 AlM5 0.25700 0.27100 0.00000 0.03600 0.00750 MgM6 0.37460 0.10890 0.50000 0.93400 0.00840 AlM6 0.37460 0.10890 0.50000 0.06600 0.00840 MgM7 0.37280 0.38850 0.50000 0.93400 0.00860 AlM7 0.37280 0.38850 0.50000 0.06600 0.00860 B1 -0.01150 0.25130 0.00000 1.00000 0.00820 B2 0.23730 0.02930 0.00000 1.00000 0.00800 O1 0.06860 0.03170 0.50000 1.00000 0.00960 O2 0.06290 0.24720 0.00000 1.00000 0.00860 O3 0.07020 0.46290 0.50000 1.00000 0.01240 O4 0.19910 0.12660 0.00000 1.00000 0.00920 O5 0.18340 0.31370 0.50000 1.00000 0.01210 O6 0.31170 0.03130 0.00000 1.00000 0.00880 O7 0.32080 0.24540 0.50000 1.00000 0.01070 O8 0.30060 0.43210 0.00000 1.00000 0.00850 O9 0.45070 0.15250 0.00000 1.00000 0.00910 O10 0.45000 0.34740 0.00000 1.00000 0.00900 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 MgM1 0.00560 0.00570 0.00560 0.00010 0.00000 0.00000 AlM1 0.00560 0.00570 0.00560 0.00010 0.00000 0.00000 FeM1 0.00690 0.00870 0.01060 -0.00140 0.00000 0.00000 TiM1 0.00690 0.00870 0.01060 -0.00140 0.00000 0.00000 SbM1 0.00560 0.00570 0.00560 0.00010 0.00000 0.00000 MgM2 0.00690 0.00870 0.01060 -0.00140 0.00000 0.00000 AlM2 0.00690 0.00870 0.01060 -0.00140 0.00000 0.00000 MgM3 0.00810 0.00780 0.00840 -0.00080 0.00000 0.00000 AlM3 0.00810 0.00780 0.00840 -0.00080 0.00000 0.00000 FeM4 0.00870 0.00600 0.00990 0.00020 0.00000 0.00000 TiM4 0.00870 0.00600 0.00990 0.00020 0.00000 0.00000 MgM4 0.00870 0.00600 0.00990 0.00020 0.00000 0.00000 AlM4 0.00870 0.00600 0.00990 0.00020 0.00000 0.00000 FeM5 0.00640 0.00760 0.00860 -0.00040 0.00000 0.00000 TiM5 0.00640 0.00760 0.00860 -0.00040 0.00000 0.00000 MgM5 0.00640 0.00760 0.00860 -0.00040 0.00000 0.00000 AlM5 0.00640 0.00760 0.00860 -0.00040 0.00000 0.00000 MgM6 0.00870 0.00750 0.00900 0.00090 0.00000 0.00000 AlM6 0.00870 0.00750 0.00900 0.00090 0.00000 0.00000 MgM7 0.00830 0.00830 0.00930 -0.00080 0.00000 0.00000 AlM7 0.00830 0.00830 0.00930 -0.00080 0.00000 0.00000