#------------------------------------------------------------------------------ #$Date: 2013-05-05 17:21:46 +0300 (Sun, 05 May 2013) $ #$Revision: 85285 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/01/28/9012838.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_9012838 loop_ _publ_author_name 'Farkas, L.' 'Pertlik, F.' _publ_section_title ; Crystal structure determinations of felsobanyaite and basaluminite, Al4(SO4)(OH)10*4H2O Locality: Felsobanya, Hungary ; _journal_name_full 'Acta Mineralogica Petrographica' _journal_page_first 5 _journal_page_last 15 _journal_volume 38 _journal_year 1997 _chemical_formula_sum 'Al4 H18 O18 S' _chemical_name_mineral Felsobanyaite _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _cell_angle_alpha 90 _cell_angle_beta 104.34 _cell_angle_gamma 90 _cell_length_a 13.026 _cell_length_b 10.015 _cell_length_c 11.115 _cell_volume 1404.834 _exptl_crystal_density_diffrn 2.105 _[local]_cod_chemical_formula_sum_orig 'Al4 S O18 H18' _cod_database_code 9012838 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,1/2+y,-z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Al1 0.58130 0.15500 0.63710 Al2 0.70530 0.42200 0.70720 Al3 0.69060 0.91300 0.71110 Al4 0.81570 0.16900 0.79420 Al5 0.81770 0.66300 0.77320 Al6 0.46590 0.41700 0.59980 Al7 0.92380 0.92300 0.85890 Al8 0.04320 0.66800 0.90910 S1 0.90420 -0.06000 0.42360 OS11 0.85300 0.06100 0.47400 OS12 0.89700 0.82000 0.49900 OS13 0.01900 -0.06100 0.40700 OS14 0.83300 -0.08900 0.29700 S2 0.38870 0.06300 0.92440 OS21 0.29500 0.01000 0.93400 OS22 0.45100 0.11300 0.03600 OS23 0.45700 0.96200 0.88500 OS24 0.35700 0.17200 0.82600 O-H11 0.52800 0.08600 0.48400 O-H12 0.60000 0.33400 0.55100 O-H13 0.71700 0.07900 0.64300 O-H14 0.69100 0.24000 0.79700 O-H15 0.56700 0.00300 0.72000 O-H16 0.46900 0.24300 0.67200 O-H22 0.73900 0.57700 0.63400 O-H23 0.81800 0.32400 0.68600 O-H24 0.78200 0.50800 0.86300 O-H26 0.57100 0.48900 0.72800 O-H31 0.62300 0.85100 0.54500 O-H33 0.83900 0.83800 0.72200 O-H34 0.78100 -0.00500 0.84600 O-H35 0.68500 0.75600 0.78400 O-H43 0.93000 0.07900 0.75800 O-H44 0.88100 0.23800 0.93800 O-H53 0.94900 0.60900 0.76500 O-H54 0.88700 0.75000 0.92100 Wat66 0.36400 0.48700 0.68200 O-H73 0.04200 0.84000 0.84600 O-H74 0.97500 0.00800 0.00500 Wat83 0.16300 0.60400 0.86500 Wat1 0.87100 0.70600 0.15200 Wat2 0.32700 0.42500 0.96900 Wat3 0.21400 0.09700 0.58700 Wat4 0.85100 0.33200 0.36600 Wat5 0.64800 0.28000 0.33500 Wat6 0.65000 0.22600 0.02100