data_global _chemical_name_mineral 'Dolomite' loop_ _publ_author_name 'Reeder R J' 'Markgraf S A' _journal_name_full 'American Mineralogist' _journal_volume 71 _journal_year 1986 _journal_page_first 795 _journal_page_last 804 _publ_section_title ; High-temperature crystal chemistry of dolomite Sample: Anisotropic refinement, Temperature = 600 deg C ; _database_code_amcsd 0001029 _chemical_formula_sum 'Ca Mg C2 O6' _cell_length_a 4.8228 _cell_length_b 4.8228 _cell_length_c 16.227 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 326.864 _exptl_crystal_density_diffrn 2.810 _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 Ca 0.00000 0.00000 0.00000 Mg 0.00000 0.00000 0.50000 C 0.00000 0.00000 0.24328 O 0.24470 -0.03740 0.24430 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 0.02678 0.02678 0.02641 0.01339 0.00000 0.00000 Mg 0.01944 0.01944 0.02575 0.00972 0.00000 0.00000 C 0.01944 0.01944 0.02201 0.00972 0.00000 0.00000 O 0.02457 0.03358 0.04202 0.01918 -0.00663 -0.01006