#------------------------------------------------------------------------------ #$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $ #$Revision: 14 $ #$URL: file:///home/coder/svn-repositories/cod/cif/5/5000116.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_5000116 _chemical_name_systematic 'Calcium magnesium carbonate' _chemical_name_mineral 'Dolomite' loop_ _publ_author_name 'Beran, A' 'Zemann, J' _journal_name_full ; Tschermaks Mineralogische und Petrographische Mitteilungen (-1978) ; _journal_volume 24 _journal_year 1977 _journal_page_first 279 _journal_page_last 286 _cell_length_a 4.812(1) _cell_length_b 4.812(1) _cell_length_c 16.01999(300) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 321.3 _cell_formula_units_Z 3 _symmetry_space_group_name_H-M 'R -3 H' _symmetry_Int_Tables_number 148 _symmetry_cell_setting trigonal loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-y,x-y,z' 'y-x,-x,z' '-x,-y,-z' 'y,y-x,-z' 'x-y,x,-z' '1/3+x,2/3+y,2/3+z' '2/3+x,1/3+y,1/3+z' '1/3-y,2/3+x-y,2/3+z' '2/3-y,1/3+x-y,1/3+z' '1/3-x+y,2/3-x,2/3+z' '2/3-x+y,1/3-x,1/3+z' '1/3-x,2/3-y,2/3-z' '2/3-x,1/3-y,1/3-z' '1/3+y,2/3-x+y,2/3-z' '2/3+y,1/3-x+y,1/3-z' '1/3+x-y,2/3+x,2/3-z' '2/3+x-y,1/3+x,1/3-z' loop_ _atom_type_symbol _atom_type_oxidation_number Ca2+ 2.000 Mg2+ 2.000 C4+ 4.000 O2- -2.000 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_calc_flag Ca1 Ca2+ 3 a 0. 0. 0. 1. 0 d Mg1 Mg2+ 3 b 0. 0. 0.5 1. 0 d C1 C4+ 6 c 0. 0. 0.2429(1) 1. 0 d O1 O2- 18 f 0.2485(2) -0.0343(2) 0.2439(1) 1. 0 d _refine_ls_R_factor_all 0.029