#------------------------------------------------------------------------------ #$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $ #$Revision: 35911 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/01/09/1010999.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_1010999 _chemical_name_systematic 'Calcium iron iron(III) aluminium silicate *' _chemical_name_mineral 'Almandine calcian' _chemical_compound_source 'from Lieserschlucht, Spittal/Drau, Kaernten' _chemical_formula_structural 'Ca1.5 Fe1.76 Al1.80 Si2.94 O12' _chemical_formula_analytical ; Ca1.41 Mg.23 Mn.03 Fe1.59 Ti.01 Al1.80 Si2.93 O11.97 ; _chemical_formula_sum 'Al1.8 Ca1.5 Fe1.76 O12 Si2.94' _publ_section_title ; Roentgenographische Untersuchungen an einem Granat aus der Lieserschlucht bei Spittal a. d. Drau (Kaernten) ; loop_ _publ_author_name 'Heritsch, H' _journal_name_full ; Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik, Kristallchemie (-144,1977) ; _journal_coden_ASTM ZEKGAX _journal_volume 85 _journal_year 1933 _journal_page_first 392 _journal_page_last 403 _cell_length_a 11.668(19) _cell_length_b 11.668(19) _cell_length_c 11.668(19) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1588.5 _cell_formula_units_Z 8 _exptl_crystal_density_meas 3.88 _symmetry_space_group_name_H-M 'I a -3 d' _symmetry_Int_Tables_number 230 _symmetry_cell_setting cubic loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '1/2+x,1/2-y,-z' '-x,1/2+y,1/2-z' '1/2-x,-y,1/2+z' 'y,z,x' '1/2-y,-z,1/2+x' '1/2+y,1/2-z,-x' '-y,1/2+z,1/2-x' 'z,x,y' '-z,1/2+x,1/2-y' '1/2-z,-x,1/2+y' '1/2+z,1/2-x,-y' '-x,-y,-z' '1/2-x,1/2+y,z' 'x,1/2-y,1/2+z' '1/2+x,y,1/2-z' '-y,-z,-x' '1/2+y,z,1/2-x' '1/2-y,1/2+z,x' 'y,1/2-z,1/2+x' '-z,-x,-y' 'z,1/2-x,1/2+y' '1/2+z,x,1/2-y' '1/2-z,1/2+x,y' '1/4+x,1/4+z,1/4+y' '3/4+x,1/4-z,3/4-y' '1/4-x,3/4-z,3/4+y' '3/4-x,3/4+z,1/4-y' '1/4+y,1/4+x,1/4+z' '3/4-y,3/4+x,1/4-z' '3/4+y,1/4-x,3/4-z' '1/4-y,3/4-x,3/4+z' '1/4+z,1/4+y,1/4+x' '1/4-z,3/4-y,3/4+x' '3/4-z,3/4+y,1/4-x' '3/4+z,1/4-y,3/4-x' '1/4-x,1/4-z,1/4-y' '3/4-x,1/4+z,3/4+y' '1/4+x,3/4+z,3/4-y' '3/4+x,3/4-z,1/4+y' '1/4-y,1/4-x,1/4-z' '3/4+y,3/4-x,1/4+z' '3/4-y,1/4+x,3/4+z' '1/4+y,3/4+x,3/4-z' '1/4-z,1/4-y,1/4-x' '1/4+z,3/4+y,3/4-x' '3/4+z,3/4-y,1/4+x' '3/4-z,1/4+y,3/4+x' '1/2+x,1/2+y,1/2+z' 'x,-y,1/2-z' '1/2-x,y,-z' '-x,1/2-y,z' '1/2+y,1/2+z,1/2+x' '-y,1/2-z,x' 'y,-z,1/2-x' '1/2-y,z,-x' '1/2+z,1/2+x,1/2+y' '1/2-z,x,-y' '-z,1/2-x,y' 'z,-x,1/2-y' '1/2-x,1/2-y,1/2-z' '-x,y,1/2+z' '1/2+x,-y,z' 'x,1/2+y,-z' '1/2-y,1/2-z,1/2-x' 'y,1/2+z,-x' '-y,z,1/2+x' '1/2+y,-z,x' '1/2-z,1/2-x,1/2-y' '1/2+z,-x,y' 'z,1/2+x,-y' '-z,x,1/2+y' '3/4+x,3/4+z,3/4+y' '1/4+x,3/4-z,1/4-y' '3/4-x,1/4-z,1/4+y' '1/4-x,1/4+z,3/4-y' '3/4+y,3/4+x,3/4+z' '1/4-y,1/4+x,3/4-z' '1/4+y,3/4-x,1/4-z' '3/4-y,1/4-x,1/4+z' '3/4+z,3/4+y,3/4+x' '3/4-z,1/4-y,1/4+x' '1/4-z,1/4+y,3/4-x' '1/4+z,3/4-y,1/4-x' '3/4-x,3/4-z,3/4-y' '1/4-x,3/4+z,1/4+y' '3/4+x,1/4+z,1/4-y' '1/4+x,1/4-z,3/4+y' '3/4-y,3/4-x,3/4-z' '1/4+y,1/4-x,3/4+z' '1/4-y,3/4+x,1/4+z' '3/4+y,1/4+x,1/4-z' '3/4-z,3/4-y,3/4-x' '3/4+z,1/4+y,1/4-x' '1/4+z,1/4-y,3/4+x' '1/4-z,3/4+y,1/4+x' loop_ _atom_type_symbol _atom_type_oxidation_number Ca2+ 2.000 Fe2+ 2.000 Fe3+ 3.000 Al3+ 3.000 Si4+ 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+ 24 c 0.25 0.125 0. 0.5 0 d Fe1 Fe2+ 24 c 0.25 0.125 0. 0.5 0 d Fe2 Fe3+ 16 a 0. 0. 0. 0.13 0 d Al1 Al3+ 16 a 0. 0. 0. 0.87 0 d Al2 Al3+ 24 d 0.25 0.375 0. 0.02 0 d Si1 Si4+ 24 d 0.25 0.375 0. 0.98 0 d O1 O2- 96 h -0.041 0.049 0.153 1. 0 d _cod_database_code 1010999