#------------------------------------------------------------------------------ #$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $ #$Revision: 35911 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/00/00/1000034.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_1000034 _chemical_name_systematic 'Calcium tecto-dialumodisilicate' _chemical_name_mineral 'Anorthite' _chemical_compound_source 'from Val Plasmeda, Tyrol, Austria' _chemical_formula_structural 'Ca (Al2 Si2 O8)' _chemical_formula_sum 'Al2 Ca O8 Si2' _publ_section_title 'A refinement of the structure of anorthite' loop_ _publ_author_name 'Wainwright, J E' 'Starkey, J' _journal_name_full ; Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik, Kristallchemie (-144,1977) ; _journal_coden_ASTM ZEKGAX _journal_volume 133 _journal_year 1971 _journal_page_first 75 _journal_page_last 84 _cell_length_a 8.173(1) _cell_length_b 12.869(1) _cell_length_c 14.165(1) _cell_angle_alpha 93.113(6) _cell_angle_beta 115.913(6) _cell_angle_gamma 91.261(6) _cell_volume 1336.3 _cell_formula_units_Z 8 _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 _symmetry_cell_setting triclinic loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,-y,-z' loop_ _atom_type_symbol _atom_type_oxidation_number O2- -2.000 Ca2+ 2.000 Si4+ 4.000 Al3+ 3.000 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 O1 O2- 2 i 0.0269(4) 0.1242(3) 0.9960(4) 1. 0 d O2 O2- 2 i 0.9812(4) 0.1257(3) 0.4835(3) 1. 0 d O3 O2- 2 i 0.4875(4) 0.6241(4) 0.4868(4) 1. 0 d O4 O2- 2 i 0.5169(3) 0.6247(3) 0.9966(4) 1. 0 d O5 O2- 2 i 0.5744(4) 0.9913(3) 0.1434(4) 1. 0 d O6 O2- 2 i 0.5720(4) 0.9897(4) 0.6379(4) 1. 0 d O7 O2- 2 i 0.0731(3) 0.4875(4) 0.6354(4) 1. 0 d O8 O2- 2 i 0.0734(3) 0.4932(3) 0.1386(4) 1. 0 d O9 O2- 2 i 0.8154(5) 0.1018(4) 0.0806(4) 1. 0 d O10 O2- 2 i 0.8124(4) 0.0968(4) 0.6057(4) 1. 0 d O11 O2- 2 i 0.3325(4) 0.5957(3) 0.6047(4) 1. 0 d O12 O2- 2 i 0.2854(4) 0.6034(3) 0.0798(4) 1. 0 d O13 O2- 2 i 0.8175(5) 0.8554(4) 0.1443(3) 1. 0 d O14 O2- 2 i 0.8113(4) 0.8518(4) 0.6034(4) 1. 0 d O15 O2- 2 i 0.2987(4) 0.3559(4) 0.6115(4) 1. 0 d O16 O2- 2 i 0.3419(4) 0.3587(3) 0.1333(3) 1. 0 d O17 O2- 2 i 0.0141(4) 0.2796(3) 0.1351(4) 1. 0 d O18 O2- 2 i 0.0205(4) 0.2909(3) 0.6474(4) 1. 0 d O19 O2- 2 i 0.5094(3) 0.7769(3) 0.6344(4) 1. 0 d O20 O2- 2 i 0.5092(4) 0.7965(3) 0.1510(3) 1. 0 d O21 O2- 2 i 0.0008(2) 0.6806(3) 0.1044(3) 1. 0 d O22 O2- 2 i 0.0089(3) 0.6899(4) 0.6013(3) 1. 0 d O23 O2- 2 i 0.5165(4) 0.1788(3) 0.6101(3) 1. 0 d O24 O2- 2 i 0.5071(3) 0.1963(3) 0.0975(3) 1. 0 d O25 O2- 2 i 0.1826(3) 0.1059(2) 0.1917(3) 1. 0 d O26 O2- 2 i 0.2155(3) 0.1025(2) 0.6847(4) 1. 0 d O27 O2- 2 i 0.6989(3) 0.6079(4) 0.6790(4) 1. 0 d O28 O2- 2 i 0.6908(4) 0.6043(3) 0.2019(2) 1. 0 d O29 O2- 2 i 0.2038(2) 0.8740(3) 0.2107(2) 1. 0 d O30 O2- 2 i 0.1709(2) 0.8564(4) 0.7197(3) 1. 0 d O31 O2- 2 i 0.6884(3) 0.3628(4) 0.7332(4) 1. 0 d O32 O2- 2 i 0.7006(3) 0.3697(4) 0.1970(2) 1. 0 d Ca1 Ca2+ 2 i 0.2651(2) 0.9864(1) 0.0867(1) 1. 0 d Ca2 Ca2+ 2 i 0.2692(2) 0.0312(1) 0.5435(1) 1. 0 d Ca3 Ca2+ 2 i 0.7737(2) 0.5359(1) 0.5412(1) 1. 0 d Ca4 Ca2+ 2 i 0.7634(2) 0.5052(1) 0.0747(1) 1. 0 d Si1 Si4+ 2 i 0.0092(2) 0.1592(1) 0.1044(1) 1. 0 d Al1 Al3+ 2 i 0.0066(2) 0.1610(1) 0.6112(1) 1. 0 d Si2 Si4+ 2 i 0.5062(2) 0.6560(1) 0.6042(1) 1. 0 d Al2 Al3+ 2 i 0.4984(2) 0.6658(1) 0.1128(1) 1. 0 d Al3 Al3+ 2 i 0.9912(2) 0.8152(1) 0.1176(1) 1. 0 d Si3 Si4+ 2 i 0.0061(2) 0.8154(1) 0.6135(1) 1. 0 d Al4 Al3+ 2 i 0.5073(3) 0.3145(1) 0.6212(1) 1. 0 d Si4 Si4+ 2 i 0.5041(2) 0.3204(1) 0.1099(1) 1. 0 d Al5 Al3+ 2 i 0.6845(2) 0.1130(1) 0.1519(1) 1. 0 d Si5 Si4+ 2 i 0.6814(2) 0.1034(1) 0.6646(1) 1. 0 d Al6 Al3+ 2 i 0.1907(2) 0.6110(1) 0.6674(1) 1. 0 d Si6 Si4+ 2 i 0.1713(2) 0.6067(1) 0.1495(1) 1. 0 d Si7 Si4+ 2 i 0.6742(2) 0.8829(1) 0.1876(1) 1. 0 d Al7 Al3+ 2 i 0.6809(2) 0.8719(1) 0.6725(1) 1. 0 d Si8 Si4+ 2 i 0.1762(2) 0.3789(1) 0.6734(1) 1. 0 d Al8 Al3+ 2 i 0.1852(2) 0.3775(1) 0.1816(1) 1. 0 d _refine_ls_R_factor_all 0.06 _cod_database_code 1000034