#------------------------------------------------------------------------------ #$Date: 2013-03-28 18:17:04 +0200 (Thu, 28 Mar 2013) $ #$Revision: 77586 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/01/10/1011002.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_1011002 loop_ _publ_author_name 'Raaz, F' _publ_section_title ; Ueber den Feinbau des Gehlenit. Ein Beitrag zur Kenntnis der Melilithe ; _journal_coden_ASTM SWWMAO _journal_name_full ; Sitzungsberichte der Akademie der Wissenschaften in Wien, Mathematisch- Naturwissenschaftliche Klasse, Abteilung 1: Mineralogie, Biologie, Erdkunde ; _journal_page_first 645 _journal_page_last 672 _journal_volume 139 _journal_year 1930 _chemical_compound_source synthetic _chemical_formula_structural 'Ca2 Al2 (Si O4) O3' _chemical_formula_sum 'Al2 Ca2 O7 Si' _chemical_name_mineral Gehlenite _chemical_name_systematic 'Dicalcium dialuminium silicate trioxide' _symmetry_cell_setting tetragonal _symmetry_Int_Tables_number 113 _symmetry_space_group_name_H-M 'P -4 21 m' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 7.69 _cell_length_b 7.69 _cell_length_c 5.1 _cell_volume 301.6 _exptl_crystal_density_meas 3.05 _cod_database_code 1011002 loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2-x,1/2+y,-z -x,-y,z 1/2+x,1/2-y,-z -y,x,-z 1/2+y,1/2+x,z y,-x,-z 1/2-y,1/2-x,z 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+ 4 e 0.16 0.34 0.49 1. 0 d Al1 Al3+ 4 e 0.35 0.15 0.05 1. 0 d Si1 Si4+ 2 a 0. 0. 0. 1. 0 d O1 O2- 2 c 0. 0.5 -0.19 1. 0 d O2 O2- 4 e 0.35 0.15 -0.26 1. 0 d O3 O2- 8 f 0.15 0.09 0.19 1. 0 d loop_ _atom_type_symbol _atom_type_oxidation_number Ca2+ 2.000 Al3+ 3.000 Si4+ 4.000 O2- -2.000