data_global _chemical_name_mineral 'Rhodocrosite' loop_ _publ_author_name 'Merlini M' 'Hanfland M' 'Gemmi M' _journal_name_full 'American Mineralogist' _journal_volume 100 _journal_year 2015 _journal_page_first 2625 _journal_page_last 2629 _publ_section_title ; The MnCO3-II high-pressure polymorph of rhodocrosite Note: Sample run2-p21 Note: P = 18.69 GPa ; _database_code_amcsd 0020378 _chemical_compound_source 'Sardegna, Italy' _chemical_formula_sum '(Mn.96 Ca.04) C O3' _cell_length_a 4.6686 _cell_length_b 4.6686 _cell_length_c 14.401 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 271.829 _exptl_crystal_density_diffrn 4.191 _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_occupancy _atom_site_U_iso_or_equiv Mn1 0.00000 0.00000 0.00000 0.96000 0.02060 Ca1 0.00000 0.00000 0.00000 0.04000 0.02060 C1 0.00000 0.00000 0.25000 1.00000 0.02400 O1 0.27300 0.00000 0.25000 1.00000 0.02100 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 Mn1 0.01710 0.01710 0.02800 0.00850 0.00000 0.00000 Ca1 0.01710 0.01710 0.02800 0.00850 0.00000 0.00000 O1 0.02100 0.01100 0.02800 0.00500 0.00200 0.00400