#------------------------------------------------------------------------------ #$Date: 2008-03-10 10:25:41 +0200 (Mon, 10 Mar 2008) $ #$Revision: 255 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/9000737.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_9000737 loop_ _publ_author_name 'Mellini M' 'Merlino S' _publ_section_title ; Versiliaite and apuanite: Derivative structures related to schafarzikite ; _journal_name_full 'American Mineralogist' _journal_page_first 1235 _journal_page_last 1242 _journal_volume 64 _journal_year 1979 _chemical_formula_sum 'Fe5 Sb5.9 Zn.5 As.6 S.8 O16' _chemical_name_mineral Versiliaite _symmetry_space_group_name_H-M 'P b a m' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_length_a 8.492 _cell_length_b 8.326 _cell_length_c 11.938 _cell_volume 844.069 loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2+x,1/2-y,z 1/2-x,1/2+y,-z 1/2-x,1/2+y,z 1/2+x,1/2-y,-z x,y,-z -x,-y,z -x,-y,-z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Fe(1) 0.30840 0.31930 0.00000 0.75000 Sb(1) 0.30840 0.31930 0.00000 0.25000 Fe(2) 0.00000 0.50000 0.37520 1.00000 Fe(3) 0.00000 0.50000 0.12390 0.75000 Zn(3) 0.00000 0.50000 0.12390 0.25000 Sb(1) 0.17110 0.16710 0.24500 0.90000 As(1) 0.17110 0.16710 0.24500 0.10000 Sb(2) 0.33030 0.32920 0.50000 0.90000 As(2) 0.33030 0.32920 0.50000 0.10000 S 0.50000 0.50000 0.00000 0.80000 O(1) 0.36100 0.09930 0.50000 1.00000 O(2) 0.40030 0.13600 0.24380 1.00000 O(3) 0.32340 0.81760 0.37640 1.00000 O(4) 0.18550 0.34280 0.13570 1.00000 O(5) 0.60700 0.89150 0.00000 1.00000 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 Fe(1) 0.01534 0.01896 0.01083 0.00752 0.00000 0.00000 Sb(1) 0.01534 0.01896 0.01083 0.00752 0.00000 0.00000 Fe(2) 0.00256 0.00457 0.00505 0.00000 0.00000 0.00000 Fe(3) 0.00365 0.00351 0.00650 0.00107 0.00000 0.00000 Zn(3) 0.00365 0.00351 0.00650 0.00107 0.00000 0.00000 Sb(1) 0.00219 0.00176 0.00505 0.00107 -0.00103 0.00000 As(1) 0.00219 0.00176 0.00505 0.00107 -0.00103 0.00000 Sb(2) 0.00219 0.00527 0.00722 0.00143 0.00000 0.00000 As(2) 0.00219 0.00527 0.00722 0.00143 0.00000 0.00000 S 0.00694 0.01124 0.02527 -0.00179 0.00000 0.00000 O(1) 0.00585 0.00527 0.01588 0.00251 0.00000 0.00000 O(2) 0.00438 0.00457 0.01372 0.00179 -0.00051 0.00352 O(3) 0.01096 0.01018 0.01444 -0.00143 -0.00411 0.00554 O(4) 0.00585 0.01124 0.01083 0.00752 -0.00051 -0.00201 O(5) 0.00548 0.00702 0.01227 0.00394 0.00000 0.00000