#------------------------------------------------------------------------------ #$Date: 2010-04-10 21:37:29 +0300 (Sat, 10 Apr 2010) $ #$Revision: 1071 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/9000826.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_9000826 loop_ _publ_author_name 'Mellini, M.' 'Merlino, S.' _publ_section_title ; The crystal structure of jagoite ; _journal_name_full 'American Mineralogist' _journal_page_first 852 _journal_page_last 858 _journal_volume 66 _journal_year 1981 _chemical_formula_sum 'Cl3 Fe4.5 O41 Pb11 Si12.5' _chemical_name_mineral Jagoite _space_group_IT_number 190 _symmetry_space_group_name_Hall 'P -6c -2c' _symmetry_space_group_name_H-M 'P -6 2 c' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_length_a 8.528 _cell_length_b 8.528 _cell_length_c 33.33 _cell_volume 2099.231 _exptl_crystal_density_diffrn 5.765 _[local]_cod_data_source_file cifdata.txt _[local]_cod_data_source_block 'global_843' _[local]_cod_chemical_formula_sum_orig 'Pb11 Fe4.5 Si12.5 O41 Cl3' _cod_database_code 9000826 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-x+y,1/2+z -x+y,-x,1/2-z y,x,-z -y,x-y,z x-y,-y,1/2+z x,y,1/2-z -x,-x+y,-z -x+y,-x,z y,x,1/2+z -y,x-y,1/2-z x-y,-y,-z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv Pb1 0.33333 0.66667 0.33050 1.00000 0.00874 Pb2 0.36790 0.41140 0.42430 1.00000 0.01039 Pb3 -0.11110 0.27720 0.25000 1.00000 0.02394 Fe1 0.00000 0.00000 0.43020 1.00000 0.00304 Si1 0.27500 0.00000 0.00000 0.50000 0.01229 Fe2 0.27500 0.00000 0.00000 0.50000 0.01229 Si2 0.00000 0.00000 0.30310 0.50000 0.01545 Fe3 0.00000 0.00000 0.30310 0.50000 0.01545 Si3 0.66667 0.33333 0.49660 1.00000 0.01013 Si4 0.66667 0.33333 0.33870 1.00000 0.00633 Si5 0.29030 0.02400 0.36260 1.00000 0.00760 O1 0.22500 0.11200 0.39400 1.00000 0.01267 O2 0.10300 0.22200 0.46300 1.00000 0.00507 O3 0.66667 0.33333 0.54300 1.00000 0.00380 O4 0.14900 0.47700 0.52000 1.00000 0.02533 O5 0.17600 0.43400 0.37500 1.00000 0.00380 O6 0.98900 0.18700 0.31900 1.00000 0.02153 O7 0.66667 0.33333 0.29600 1.00000 0.02533 O8 0.86000 0.37000 0.35800 1.00000 0.02786 O9 0.00000 0.00000 0.25000 1.00000 0.07599 Cl 0.33700 0.42000 0.25000 1.00000 0.02660