data_global _chemical_name_mineral 'Ankerite' loop_ _publ_author_name 'Beran A' 'Zemann J' _journal_name_full 'Tschermaks Mineralogische und Petrographische Mitteilungen' _journal_volume 24 _journal_year 1977 _journal_page_first 279 _journal_page_last 286 _publ_section_title ; Refinement and comparison of the crystal structures of a dolomite and of an Fe-rich ankerite ; _database_code_amcsd 0015665 _chemical_compound_source 'Erzberg, Etage Dreikonig, Styria, Austria' _chemical_formula_sum 'Ca1.05 Fe.63 Mg.27 Mn.05 C2 O6' _cell_length_a 4.830 _cell_length_b 4.830 _cell_length_c 16.167 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 326.629 _exptl_crystal_density_diffrn 3.151 _symmetry_space_group_name_H-M 'R -3' 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' '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 Ca 0.00000 0.00000 0.00000 1.00000 Fe 0.00000 0.00000 0.50000 0.63000 Mg 0.00000 0.00000 0.50000 0.27000 Ca 0.00000 0.00000 0.50000 0.05000 Mn 0.00000 0.00000 0.50000 0.05000 C 0.00000 0.00000 0.24420 1.00000 O 0.25060 -0.02830 0.24490 1.00000 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 Ca 0.00953 0.00953 0.00675 0.00476 0.00000 0.00000 Fe 0.00665 0.00665 0.00742 0.00332 0.00000 0.00000 Mg 0.00665 0.00665 0.00742 0.00332 0.00000 0.00000 Ca 0.00665 0.00665 0.00742 0.00332 0.00000 0.00000 Mn 0.00665 0.00665 0.00742 0.00332 0.00000 0.00000 C 0.00809 0.00809 0.00358 0.00405 0.00000 0.00000 O 0.00967 0.01364 0.01682 0.00770 -0.00284 -0.00346