data_global _chemical_name_mineral 'Magnesite' loop_ _publ_author_name 'Liang W' 'Li Z' 'Yin Y' 'Li R' 'Chen L' 'He Y' 'Dong H' 'Dai L' 'Li H' _journal_name_full 'Physics and Chemistry of Minerals' _journal_volume 45 _journal_year 2018 _journal_page_first 423 _journal_page_last 434 _publ_section_title ; Single crystal growth, characterization and high-pressure Raman spectroscopy of impurity-free magnesite (MgCO3) ; _database_code_amcsd 0021223 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Mg C O3' _cell_length_a 4.6255 _cell_length_b 4.6255 _cell_length_c 14.987 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 277.692 _exptl_crystal_density_diffrn 3.025 _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 Mg 0.00000 0.00000 0.00000 C 0.00000 0.00000 0.25000 O 0.27772 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 Mg 0.00580 0.00580 0.00670 0.00289 0.00000 0.00000 C 0.00590 0.00590 0.00470 0.00300 0.00000 0.00000 O 0.00540 0.00790 0.00900 0.00393 -0.00058 -0.00115