#------------------------------------------------------------------------------ #$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/1008757.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_1008757 _chemical_name_systematic 'Sodium calcium alumosilicate *' _chemical_name_mineral 'Anorhtite sodian' _chemical_compound_source 'from Labrador, Canada' _chemical_formula_structural 'Na.48 Ca.52 Al1.52 Si2.48 O8' _chemical_formula_sum 'Al1.52 Ca.52 Na.48 O8 Si2.48' _publ_section_title 'Die gemittelte Struktur des Labradorits' loop_ _publ_author_name 'Klein, S' 'Korekawa, M' _journal_name_full ; Neues Jahrbuch fuer Mineralogie. Monatshefte (Band=Jahr) (1950-) ; _journal_coden_ASTM NJMMAW _journal_volume 1976 _journal_year 1976 _journal_page_first 66 _journal_page_last 69 _cell_length_a 8.176(3) _cell_length_b 12.841(3) _cell_length_c 14.207(3) _cell_angle_alpha 93.53(3) _cell_angle_beta 116.27(5) _cell_angle_gamma 89.77(5) _cell_volume 1334.5 _cell_formula_units_Z 8 _exptl_crystal_density_meas 2.7 _symmetry_space_group_name_H-M 'C -1' _symmetry_Int_Tables_number 2 _symmetry_cell_setting triclinic loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,-y,-z' '1/2+x,1/2+y,z' '1/2-x,1/2-y,-z' loop_ _atom_type_symbol _atom_type_oxidation_number Na1+ 1.000 Ca2+ 2.000 Si4+ 4.000 Al3+ 3.000 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 Na1 Na1+ 4 i 0.2675 0.9728 0.0867 0.48 0 d Na2 Na1+ 4 i 0.2675 0.9728 0.5867 0.48 0 d Ca1 Ca2+ 4 i 0.2696 0.0268 0.052 0.52 0 d Ca2 Ca2+ 4 i 0.2696 0.0268 0.552 0.52 0 d Si1 Si4+ 4 i 0.6823 0.8797 0.1738 0.625 0 d Si2 Si4+ 4 i 0.6823 0.8797 0.6738 0.625 0 d Al1 Al3+ 4 i 0.6823 0.8797 0.1738 0.375 0 d Al2 Al3+ 4 i 0.6823 0.8797 0.6738 0.375 0 d Si3 Si4+ 4 i 0.6862 0.1095 0.1585 0.625 0 d Si4 Si4+ 4 i 0.6862 0.1095 0.6585 0.625 0 d Al3 Al3+ 4 i 0.6862 0.1095 0.1585 0.375 0 d Al4 Al3+ 4 i 0.6862 0.1095 0.6585 0.375 0 d Si5 Si4+ 4 i 0.0036 0.8177 0.1159 0.625 0 d Si6 Si4+ 4 i 0.0036 0.8177 0.6159 0.625 0 d Al5 Al3+ 4 i 0.0036 0.8177 0.1159 0.375 0 d Al6 Al3+ 4 i 0.0036 0.8177 0.6159 0.375 0 d Si7 Si4+ 4 i 0.006 0.1647 0.1069 0.625 0 d Si8 Si4+ 4 i 0.006 0.1647 0.6069 0.625 0 d Al7 Al3+ 4 i 0.006 0.1647 0.1069 0.375 0 d Al8 Al3+ 4 i 0.006 0.1647 0.6069 0.375 0 d O1 O2- 4 i 0.1884 0.867 0.2158 1. 0 d O2 O2- 4 i 0.1884 0.867 0.7158 1. 0 d O3 O2- 4 i 0.1987 0.1077 0.1918 1. 0 d O4 O2- 4 i 0.1987 0.1077 0.6918 1. 0 d O5 O2- 4 i 0.0149 0.6888 0.1085 1. 0 d O6 O2- 4 i 0.0149 0.6888 0.6085 1. 0 d O7 O2- 4 i 0.014 0.2919 0.139 1. 0 d O8 O2- 4 i 0.014 0.2919 0.639 1. 0 d O9 O2- 4 i 0.3111 0.3537 0.1232 1. 0 d O10 O2- 4 i 0.3111 0.3537 0.6232 1. 0 d O11 O2- 4 i 0.3121 0.6066 0.0949 1. 0 d O12 O2- 4 i 0.3121 0.6066 0.5949 1. 0 d O13 O2- 4 i 0.0821 0.4936 0.139 1. 0 d O14 O2- 4 i 0.0821 0.4936 0.639 1. 0 d O15 O2- 4 i 0.0037 0.1297 0.9896 1. 0 d O16 O2- 4 i 0.0037 0.1297 0.4896 1. 0 d loop_ _atom_site_aniso_label _atom_site_aniso_B_11 _atom_site_aniso_B_12 _atom_site_aniso_B_13 _atom_site_aniso_B_22 _atom_site_aniso_B_23 _atom_site_aniso_B_33 Na1 0.31 -0.49 0.14 2.33 -0.95 0.83 Na2 0.31 -0.49 0.14 2.33 -0.95 0.83 Ca1 1.26 0.41 0.21 2.57 -0.78 2.24 Ca2 1.26 0.41 0.21 2.57 -0.78 2.24 Si1 0.62 0.05 0.07 0.59 0.17 0.47 Si2 0.62 0.05 0.07 0.59 0.17 0.47 Al1 0.62 0.05 0.07 0.59 0.17 0.47 Al2 0.62 0.05 0.07 0.59 0.17 0.47 Si3 0.56 0.18 0.04 0.48 -0.01 0.49 Si4 0.56 0.18 0.04 0.48 -0.01 0.49 Al3 0.56 0.18 0.04 0.48 -0.01 0.49 Al4 0.56 0.18 0.04 0.48 -0.01 0.49 Si5 0.76 0.5 0.06 0.93 0.07 0.36 Si6 0.76 0.5 0.06 0.93 0.07 0.36 Al5 0.76 0.5 0.06 0.93 0.07 0.36 Al6 0.76 0.5 0.06 0.93 0.07 0.36 Si7 0.82 -0.21 0.11 1.11 0.2 0.44 Si8 0.82 -0.21 0.11 1.11 0.2 0.44 Al7 0.82 -0.21 0.11 1.11 0.2 0.44 Al8 0.82 -0.21 0.11 1.11 0.2 0.44 O1 1.78 0.26 0.01 1.73 0.12 1.37 O2 1.78 0.26 0.01 1.73 0.12 1.37 O3 1.68 -0.01 0.19 1.72 0.18 1.03 O4 1.68 -0.01 0.19 1.72 0.18 1.03 O5 2.02 1.09 0.07 2.2 -0.4 1.55 O6 2.02 1.09 0.07 2.2 -0.4 1.55 O7 1.81 -0.2 0.58 1.93 0.33 1.54 O8 1.81 -0.2 0.58 1.93 0.33 1.54 O9 1.94 0.2 1.23 1.64 -0.19 3.12 O10 1.94 0.2 1.23 1.64 -0.19 3.12 O11 1.63 -0.07 0.69 1.45 -0.01 1.78 O12 1.63 -0.07 0.69 1.45 -0.01 1.78 O13 1.11 0.03 0.29 1.06 0.23 1.14 O14 1.11 0.03 0.29 1.06 0.23 1.14 O15 2.33 0.22 0.74 2.46 0.4 0.96 O16 2.33 0.22 0.74 2.46 0.4 0.96 _refine_ls_R_factor_all 0.077