data_global _chemical_name_mineral 'Ludwigite' loop_ _publ_author_name 'Biryukov Y P' 'Zinnatullin A L' 'Levashova I O' 'Shablinskii A P' 'Bubnova R S' 'Vagizov F G' 'Ugolkov V L' 'Filatov S K' 'Pekov I V' _journal_name_full 'Acta Crystallographica, Section B' _journal_volume 79 _journal_year 2023 _journal_page_first _journal_page_last S2052520623006455 _publ_section_title ; Crystal structure refinement, low- and high-temperature X-ray diffraction and Mossbauer spectroscopy study of the oxoborate ludwigite from the Iten'yurginskoe deposit ; _database_code_amcsd 0021228 _chemical_compound_source 'Iten'yurginskoe, Eastern Chukotka, Russia' _chemical_formula_sum 'Mg3.473 Fe2.367 Al.16 B2 O10' _cell_length_a 9.2532 _cell_length_b 12.3025 _cell_length_c 3.0256 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 344.427 _exptl_crystal_density_diffrn 3.881 _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 Mg1 0.00000 0.00000 0.00000 1.00000 0.00770 Mg2 0.50000 0.00000 0.50000 0.47700 0.00890 Fe2 0.50000 0.00000 0.50000 0.52300 0.00890 Mg3 0.00210 0.27960 0.00000 0.97800 0.01010 Fe3 0.00210 0.27960 0.00000 0.02200 0.01010 Fe4 0.73942 0.38552 0.50000 0.90000 0.00650 Mg4 0.73942 0.38552 0.50000 0.02000 0.00650 Al4 0.73942 0.38552 0.50000 0.08000 0.00650 B 0.27330 0.35880 0.50000 1.00000 0.01000 O1 0.84990 0.04420 0.50000 1.00000 0.01000 O2 0.38430 0.07690 0.00000 1.00000 0.01200 O3 0.62530 0.14180 0.50000 1.00000 0.01100 O4 0.11040 0.14190 0.00000 1.00000 0.01100 O5 0.34980 0.26240 0.50000 1.00000 0.00800 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 Mg1 0.01000 0.00800 0.00500 -0.00100 0.00000 0.00000 Mg2 0.01340 0.00550 0.00770 -0.00050 0.00000 0.00000 Fe2 0.01340 0.00550 0.00770 -0.00050 0.00000 0.00000 Mg3 0.01200 0.00900 0.00940 0.00110 0.00000 0.00000 Fe3 0.01200 0.00900 0.00940 0.00110 0.00000 0.00000 Fe4 0.00510 0.00750 0.00710 0.00210 0.00000 0.00000 Mg4 0.00510 0.00750 0.00710 0.00210 0.00000 0.00000 Al4 0.00510 0.00750 0.00710 0.00210 0.00000 0.00000 B 0.02400 0.00600 0.00100 -0.00400 0.00000 0.00000 O1 0.00600 0.01200 0.01200 0.00200 0.00000 0.00000 O2 0.01400 0.00700 0.01600 0.00300 0.00000 0.00000 O3 0.00800 0.01500 0.01000 -0.00400 0.00000 0.00000 O4 0.01600 0.00700 0.00900 0.00000 0.00000 0.00000 O5 0.01100 0.00900 0.00600 -0.00300 0.00000 0.00000