data_global _chemical_name_mineral 'Pigeonite' loop_ _publ_author_name 'Alvaro M' 'Nestola F' 'Ballaran T B' 'Camara F' 'Domeneghetti M C' 'Tazzoli V' _journal_name_full 'American Mineralogist' _journal_volume 95 _journal_year 2010 _journal_page_first 300 _journal_page_last 311 _publ_section_title ; High-pressure phase transition of a natural pigeonite Note: P = 9.405 GPa ; _database_code_amcsd 0005013 _chemical_compound_source 'Parana, Brazil' _chemical_formula_sum 'Fe1.008 Mg.871 Ca.121 (Si1.98 Al.02) O6' _cell_length_a 9.366 _cell_length_b 8.682 _cell_length_c 4.974 _cell_angle_alpha 90 _cell_angle_beta 103.09 _cell_angle_gamma 90 _cell_volume 393.954 _exptl_crystal_density_diffrn 3.953 _symmetry_space_group_name_H-M 'C 1 2/c 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,1/2+z' '1/2+x,1/2-y,1/2+z' '-x,y,1/2-z' '1/2-x,1/2+y,1/2-z' '-x,-y,-z' '1/2-x,1/2-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 FeA 0.00000 0.90800 0.25000 0.25300 0.01100 MgA 0.00000 0.90800 0.25000 0.74700 0.01100 FeB 0.00000 0.28050 0.25000 0.75500 0.01400 MgB 0.00000 0.28050 0.25000 0.12400 0.01400 CaB 0.00000 0.28050 0.25000 0.12100 0.01400 Si 0.29540 0.09110 0.21880 0.99000 0.00830 Al 0.29540 0.09110 0.21880 0.01000 0.00830 O1 0.12170 0.08900 0.13900 1.00000 0.00700 O2 0.37320 0.24280 0.36100 1.00000 0.01000 O3 0.35200 0.05230 0.93500 1.00000 0.01300