data_global _chemical_name_mineral 'Siderite' loop_ _publ_author_name 'Lavina B' 'Dera P' 'Downs R T' 'Yang W' 'Sinogeikin S' 'Meng Y' 'Shen G' 'Schiferl D' _journal_name_full 'Physical Review' _journal_volume B82 _journal_year 2010 _journal_page_first 064110 _journal_page_last 8 _publ_section_title ; Structure of siderite FeCO3 to 56 GPa and hysteresis of its spin-pairing transition Note: run P21, P = 47.49 GPa ; _database_code_amcsd 0017583 _chemical_compound_source 'Invigtut, Greenland' _chemical_formula_sum 'Fe C O3' _cell_length_a 4.367 _cell_length_b 4.367 _cell_length_c 12.74 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 210.410 _exptl_crystal_density_diffrn 5.486 _symmetry_space_group_name_H-M 'R -3 c' loop_ _space_group_symop_operation_xyz 'x,y,z' '2/3+x,1/3+y,1/3+z' '1/3+x,2/3+y,2/3+z' 'x,x-y,1/2+z' '2/3+x,1/3+x-y,5/6+z' '1/3+x,2/3+x-y,1/6+z' 'y,x,1/2-z' '2/3+y,1/3+x,5/6-z' '1/3+y,2/3+x,1/6-z' '-x+y,y,1/2+z' '2/3-x+y,1/3+y,5/6+z' '1/3-x+y,2/3+y,1/6+z' '-x,-x+y,1/2-z' '2/3-x,1/3-x+y,5/6-z' '1/3-x,2/3-x+y,1/6-z' '-y,-x,1/2+z' '2/3-y,1/3-x,5/6+z' '1/3-y,2/3-x,1/6+z' 'x-y,-y,1/2-z' '2/3+x-y,1/3-y,5/6-z' '1/3+x-y,2/3-y,1/6-z' 'y,-x+y,-z' '2/3+y,1/3-x+y,1/3-z' '1/3+y,2/3-x+y,2/3-z' '-x+y,-x,z' '2/3-x+y,1/3-x,1/3+z' '1/3-x+y,2/3-x,2/3+z' '-x,-y,-z' '2/3-x,1/3-y,1/3-z' '1/3-x,2/3-y,2/3-z' '-y,x-y,z' '2/3-y,1/3+x-y,1/3+z' '1/3-y,2/3+x-y,2/3+z' 'x-y,x,-z' '2/3+x-y,1/3+x,1/3-z' '1/3+x-y,2/3+x,2/3-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Fe 0.00000 0.00000 0.00000 0.00530 C 0.00000 0.00000 0.25000 0.00500 O 0.28850 0.00000 0.25000 0.00580