data_global _chemical_name_mineral 'Siderite' loop_ _publ_author_name 'Liang W' 'Yin Y' 'Li Z' 'Li R' 'Li L' 'He Y' 'Dong H' 'Li Z' 'Yan S' 'Zhai S' 'Li H' _journal_name_full 'Physics and Chemistry of Minerals' _journal_volume 45 _journal_year 2018 _journal_page_first 831 _journal_page_last 842 _publ_section_title ; Single crystal growth, crystalline structure investigation and high-pressure behavior of impurity-free siderite (FeCO3) ; _database_code_amcsd 0021224 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Fe C O3' _cell_length_a 4.6861 _cell_length_b 4.6861 _cell_length_c 15.362 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 292.147 _exptl_crystal_density_diffrn 3.951 _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 Fe 0.00000 0.00000 0.00000 C 0.00000 0.00000 0.25000 O 0.27570 0.00000 0.25000 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 Fe 0.00210 0.00210 0.00250 0.00100 0.00000 0.00000 C 0.00400 0.00400 0.00300 0.00210 0.00000 0.00000 O 0.00170 0.00470 0.00640 0.00240 -0.00070 -0.00140