#------------------------------------------------------------------------------ #$Date: 2014-09-19 12:59:11 +0300 (Fri, 19 Sep 2014) $ #$Revision: 124011 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/51/77/1517796.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_1517796 loop_ _publ_author_name 'Effenberger, H.' 'Kirfel, A.' 'Will, G.' _publ_section_title ; Untersuchungen zur Elektronendichteverteilung im Dolomit Ca Mg (C O3)2 ; _journal_name_full ; TMPM. Tschermaks Mineralogische und Petrographische Mitteilungen (1979-) ; _journal_page_first 151 _journal_page_last 164 _journal_volume 31 _journal_year 1983 _chemical_formula_structural 'Ca Mg (C O3)2' _chemical_formula_sum 'C2 Ca Mg O6' _chemical_name_mineral Dolomite _chemical_name_systematic ; Magnesium Calcium Carbonate (.1/.9/1) ; _space_group_IT_number 148 _symmetry_Int_Tables_number 148 _symmetry_space_group_name_Hall '-R 3' _symmetry_space_group_name_H-M 'R -3 :H' _cell_angle_alpha 90. _cell_angle_beta 90. _cell_angle_gamma 120. _cell_formula_units_Z 3 _cell_length_a 4.808(1) _cell_length_b 4.808(1) _cell_length_c 16.0220(30) _cell_volume 320.76(11) _refine_ls_R_factor_all 0.018 _[local]_cod_data_source_file dangdan6_Dolomite.cif _[local]_cod_data_source_block dangdan6 _[local]_cod_cif_authors_sg_H-M 'R -3 H' _[local]_cod_chemical_formula_sum_orig 'C2 Ca1 Mg1 O6' _cod_original_cell_volume 320.76 _cod_database_code 1517796 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x-y, x, -z' 2 'y, -x+y, -z' 3 '-x, -y, -z' 4 '-x+y, -x, z' 5 '-y, x-y, z' 6 'x, y, z' 7 'x-y+2/3, x+1/3, -z+1/3' 8 'x-y+1/3, x+2/3, -z+2/3' 9 'y+2/3, -x+y+1/3, -z+1/3' 10 'y+1/3, -x+y+2/3, -z+2/3' 11 '-x+2/3, -y+1/3, -z+1/3' 12 '-x+1/3, -y+2/3, -z+2/3' 13 '-x+y+2/3, -x+1/3, z+1/3' 14 '-x+y+1/3, -x+2/3, z+2/3' 15 '-y+2/3, x-y+1/3, z+1/3' 16 '-y+1/3, x-y+2/3, z+2/3' 17 'x+2/3, y+1/3, z+1/3' 18 'x+1/3, y+2/3, z+2/3' loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_Wyckoff_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_attached_hydrogens _atom_site_B_iso_or_equiv Ca1 Ca2+ 3 a 0 0 0 1. 0 0 Mg1 Mg2+ 3 b 0 0 0.5 1. 0 0 C1 C4+ 6 c 0 0 0.24287(3) 1. 0 0 O1 O2- 18 f 0.24796(6) -.03470(7) 0.24402(2) 1. 0 0 loop_ _atom_type_symbol _atom_type_oxidation_number C4+ 4 Ca2+ 2 Mg2+ 2 O2- -2