data_global _chemical_name_mineral 'Dolomite' 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 0015666 _chemical_compound_source 'Oberdorf, Styria, Austria' _chemical_formula_sum 'Ca (Mg.94 Fe.05 Mn.01) C2 O6' _cell_length_a 4.812 _cell_length_b 4.812 _cell_length_c 16.020 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 321.251 _exptl_crystal_density_diffrn 2.889 _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 Mg 0.00000 0.00000 0.50000 0.94000 Fe 0.00000 0.00000 0.50000 0.05000 Mn 0.00000 0.00000 0.50000 0.01000 C 0.00000 0.00000 0.24290 1.00000 O 0.24850 -0.03430 0.24390 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 0.00772 0.00772 0.00559 0.00386 0.00000 0.00000 Mg 0.00399 0.00399 0.00260 0.00199 0.00000 0.00000 Fe 0.00399 0.00399 0.00260 0.00199 0.00000 0.00000 Mn 0.00399 0.00399 0.00260 0.00199 0.00000 0.00000 C 0.00584 0.00584 0.00559 0.00292 0.00000 0.00000 O 0.00797 0.01141 0.01170 0.00635 -0.00220 -0.00298