data_global _chemical_name_mineral 'Pigeonite' loop_ _publ_author_name 'Domeneghetti M C' 'Zema M' 'Tazzoli V' _journal_name_full 'American Mineralogist' _journal_volume 90 _journal_year 2005 _journal_page_first 1816 _journal_page_last 1823 _publ_section_title ; Kinetics of Fe2+-Mg order-disorder in P2_1/c pigeonite Sample: N.35, annealed at T = 700 C for t = 10 min ; _database_code_amcsd 0003963 _chemical_compound_source 'Parana, Brazil' _chemical_formula_sum 'Mg.922 Fe.844 Ca.192 Mn.028 Na.003 Ti.01 Si1.984 Al.016 O6' _cell_length_a 9.7093 _cell_length_b 8.9417 _cell_length_c 5.2479 _cell_angle_alpha 90 _cell_angle_beta 108.507 _cell_angle_gamma 90 _cell_volume 432.048 _exptl_crystal_density_diffrn 3.559 _symmetry_space_group_name_H-M 'P 1 21/c 1' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2-y,1/2+z' '-x,1/2+y,1/2-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 MgM2A 0.25517 0.01682 0.22800 0.15190 ? FeM2A 0.25517 0.01682 0.22800 0.62790 ? CaM2A 0.25517 0.01682 0.22800 0.06850 ? MnM2A 0.25517 0.01682 0.22800 0.02560 ? NaM2A 0.25517 0.01682 0.22800 0.00310 ? CaM2B 0.25437 0.04897 0.25140 0.12300 0.01195 MgM1 0.25045 0.65467 0.23202 0.77050 ? Fe2+M1 0.25045 0.65467 0.23202 0.20190 ? Fe3+M1 0.25045 0.65467 0.23202 0.01460 ? TiM1 0.25045 0.65467 0.23202 0.01020 ? MnM1 0.25045 0.65467 0.23202 0.00280 ? SiA 0.04272 0.34057 0.27610 1.00000 ? SiB 0.54930 0.83744 0.23878 0.98400 ? AlB 0.54930 0.83744 0.23878 0.01600 ? O1A 0.86765 0.33821 0.16831 1.00000 ? O2A 0.12158 0.49946 0.33211 1.00000 ? O3A 0.10415 0.26081 0.57561 1.00000 ? O1B 0.37364 0.83667 0.13486 1.00000 ? O2B 0.62866 0.98782 0.37207 1.00000 ? O3B 0.60488 0.70952 0.48188 1.00000 ? 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 MgM2A 0.00980 0.01098 0.00665 0.00033 0.00063 0.00177 FeM2A 0.00980 0.01098 0.00665 0.00033 0.00063 0.00177 CaM2A 0.00980 0.01098 0.00665 0.00033 0.00063 0.00177 MnM2A 0.00980 0.01098 0.00665 0.00033 0.00063 0.00177 NaM2A 0.00980 0.01098 0.00665 0.00033 0.00063 0.00177 MgM1 0.00789 0.00687 0.00751 0.00012 0.00252 0.00032 Fe2+M1 0.00789 0.00687 0.00751 0.00012 0.00252 0.00032 Fe3+M1 0.00789 0.00687 0.00751 0.00012 0.00252 0.00032 TiM1 0.00789 0.00687 0.00751 0.00012 0.00252 0.00032 MnM1 0.00789 0.00687 0.00751 0.00012 0.00252 0.00032 SiA 0.00595 0.00637 0.01004 -0.00048 0.00339 -0.00074 SiB 0.00629 0.00630 0.00785 -0.00101 0.00273 -0.00087 AlB 0.00629 0.00630 0.00785 -0.00101 0.00273 -0.00087 O1A 0.00654 0.00913 0.00985 0.00014 0.00267 -0.00015 O2A 0.01288 0.00860 0.01344 -0.00328 0.00609 -0.00164 O3A 0.00835 0.02360 0.02153 0.00071 0.00426 0.01507 O1B 0.00715 0.00914 0.01023 0.00021 0.00331 -0.00011 O2B 0.01468 0.01136 0.02123 -0.00595 0.01011 -0.00762 O3B 0.00775 0.01968 0.01330 0.00074 0.00337 0.00774