#------------------------------------------------------------------------------ #$Date: 2016-02-16 14:49:47 +0200 (Tue, 16 Feb 2016) $ #$Revision: 176465 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/00/07/9000744.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided the American Mineralogist Crystal Structure Database, # http://rruff.geo.arizona.edu/AMS/amcsd.php # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_9000744 loop_ _publ_author_name 'Wenk, H. R.' 'Joswig, W.' 'Tagai, T.' 'Korekawa, M.' 'Smith, B. K.' _publ_section_title ; The average structure of An 62-66 labradorite Surtsey x-ray feldspar ; _journal_name_full 'American Mineralogist' _journal_page_first 81 _journal_page_last 95 _journal_volume 65 _journal_year 1980 _chemical_formula_sum 'Al0.81 Ca0.325 Na0.16 O4 Si1.19' _chemical_name_mineral Labradorite _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1 (1/2*x+1/2*y,1/2*x-1/2*y,-z)' _symmetry_space_group_name_H-M 'C -1' _cell_angle_alpha 93.462 _cell_angle_beta 116.054 _cell_angle_gamma 90.475 _cell_length_a 8.1736 _cell_length_b 12.8736 _cell_length_c 7.1022 _cell_volume 669.647 _database_code_amcsd 0000757 _exptl_crystal_density_diffrn 2.698 _cod_original_formula_sum 'Ca.325 Na.16 (Si1.19 Al.81) O4' _cod_database_code 9000744 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 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ca1 0.01282 0.07935 0.03201 -0.01098 0.01136 -0.03064 Na1 0.01282 0.07935 0.03201 -0.01098 0.01136 -0.03064 Ca2 0.00927 0.02305 0.01785 0.00606 0.00260 -0.00650 Na2 0.00927 0.02305 0.01785 0.00606 0.00260 -0.00650 Si1 0.00900 0.01002 0.00862 -0.00205 0.00362 0.00091 Al1 0.00900 0.01002 0.00862 -0.00205 0.00362 0.00091 Si2 0.00933 0.01052 0.00798 0.00430 0.00343 0.00083 Al2 0.00933 0.01052 0.00798 0.00430 0.00343 0.00083 Si3 0.00818 0.00760 0.01272 0.00115 0.00341 0.00054 Al3 0.00818 0.00760 0.01272 0.00115 0.00341 0.00054 Si4 0.00682 0.00585 0.01005 0.00081 0.00303 0.00178 Al4 0.00682 0.00585 0.01005 0.00081 0.00303 0.00178 Oa1 0.03109 0.02397 0.01642 0.00482 0.01372 0.00356 Oa2 0.01173 0.01219 0.02031 0.00081 0.00615 0.00327 Obo 0.02237 0.01604 0.03016 -0.00196 0.01585 -0.00128 Obm 0.02237 0.02247 0.04350 0.00387 0.01869 -0.00290 Oco 0.01964 0.02021 0.02503 -0.00267 0.01065 0.00199 Ocm 0.02018 0.02038 0.01990 0.00864 0.00497 -0.00083 Odo 0.01909 0.01888 0.01765 0.00286 0.00355 0.00207 Odm 0.02046 0.02197 0.02421 0.00406 -0.00024 -0.00257 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca1 0.26650 0.98620 0.16490 0.32500 Na1 0.26650 0.98620 0.16490 0.16000 Ca2 0.27230 0.03060 0.09520 0.32500 Na2 0.27230 0.03060 0.09520 0.16000 Si1 0.00632 0.16304 0.21518 0.59500 Al1 0.00632 0.16304 0.21518 0.40500 Si2 0.00264 0.81626 0.23099 0.59500 Al2 0.00264 0.81626 0.23099 0.40500 Si3 0.68589 0.10882 0.31775 0.59500 Al3 0.68589 0.10882 0.31775 0.40500 Si4 0.68100 0.87870 0.35715 0.59500 Al4 0.68100 0.87870 0.35715 0.40500 Oa1 0.00420 0.12900 0.98110 1.00000 Oa2 0.57980 0.99140 0.27890 1.00000 Obo 0.81310 0.10370 0.18860 1.00000 Obm 0.81560 0.85320 0.24350 1.00000 Oco 0.01390 0.28950 0.28180 1.00000 Ocm 0.01250 0.68690 0.21330 1.00000 Odo 0.19790 0.10730 0.38220 1.00000 Odm 0.19000 0.86610 0.42920 1.00000