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 run1-p13 Note: P = 41.55 GPa ; _database_code_amcsd 0020355 _chemical_compound_source 'Sardegna, Italy' _chemical_formula_sum '(Mn.96 Ca.04) C O3' _cell_length_a 2.940 _cell_length_b 4.856 _cell_length_c 5.584 _cell_angle_alpha 101.99 _cell_angle_beta 95.58 _cell_angle_gamma 89.65 _cell_volume 77.604 _exptl_crystal_density_diffrn 4.894 _symmetry_space_group_name_H-M 'P -1' loop_ _space_group_symop_operation_xyz 'x,y,z' '-x,-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 Mn1 0.19500 0.30600 0.72570 0.96000 0.03700 Ca1 0.19500 0.30600 0.72570 0.04000 0.03700 C1 0.63500 0.84600 0.73500 1.00000 0.02200 O1 0.70000 0.04800 0.84600 1.00000 0.03000 O2 0.72900 0.61700 0.86300 1.00000 0.00600 O3 -0.33700 0.24200 0.43100 1.00000 0.01800 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 0.04600 0.04000 0.02000 0.02500 -0.00100 -0.00400 Ca1 0.04600 0.04000 0.02000 0.02500 -0.00100 -0.00400