#------------------------------------------------------------------------------ #$Date: 2016-02-16 14:49:47 +0200 (Tue, 16 Feb 2016) $ #$Revision: 176465 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/00/05/9000543.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_9000543 loop_ _publ_author_name 'Moore, P. B.' 'Araki, T.' _publ_section_title ;Gerstmannite, a new zinc silicate mineral and a novel cubic close-packed oxide structure ; _journal_name_full 'American Mineralogist' _journal_page_first 51 _journal_page_last 59 _journal_volume 62 _journal_year 1977 _chemical_formula_sum 'H2 Mg1.214 Mn0.786 O6 Si Zn' _chemical_name_mineral Gerstmannite _space_group_IT_number 64 _symmetry_space_group_name_Hall '-B 2 2ab' _symmetry_space_group_name_H-M 'B b c m' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_length_a 8.185 _cell_length_b 18.650 _cell_length_c 6.256 _cell_volume 954.980 _exptl_crystal_density_diffrn 3.675 _cod_original_formula_sum 'Mn.786 Mg1.214 Zn Si (O6 H2)' _cod_database_code 9000543 loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2+x,y,1/2+z 1/2-x,1/2+y,z -x,1/2+y,1/2+z 1/2+x,1/2-y,-z +x,1/2-y,1/2-z x,y,-z 1/2+x,y,1/2-z -x,-y,z 1/2-x,-y,1/2+z 1/2+x,1/2-y,z +x,1/2-y,1/2+z 1/2-x,1/2+y,-z -x,1/2+y,1/2-z -x,-y,-z 1/2-x,-y,1/2-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 Mn 0.00977 0.01092 0.00940 0.00000 0.00000 0.00000 Mg 0.00977 0.01092 0.00940 0.00000 0.00000 0.00000 Mg 0.01490 0.00863 0.00956 0.00008 -0.00278 0.00053 Zn 0.01344 0.00828 0.00866 0.00000 0.00000 0.00053 Si 0.00930 0.00687 0.00896 -0.00046 0.00000 0.00000 OH1 0.00652 0.00916 0.01229 0.00070 0.00000 0.00000 OH2 0.01439 0.01004 0.00781 -0.00070 0.00000 0.00000 O1 0.01246 0.00493 0.01174 -0.00224 0.00000 0.00000 O2 0.01459 0.01110 0.00958 0.00711 0.00000 0.00000 O3 0.01398 0.00881 0.01410 -0.00108 0.00553 -0.00207 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn 0.00720 0.39590 0.50000 0.78600 Mg 0.00720 0.39590 0.50000 0.21400 Mg 0.25000 0.50000 0.25000 1.00000 Zn 0.40030 0.25000 0.25000 1.00000 Si 0.14420 0.34580 0.00000 1.00000 O-H1 0.00000 0.50000 0.28220 1.00000 O-H2 0.25010 0.43060 0.50000 1.00000 O1 0.24840 0.42050 0.00000 1.00000 O2 0.27750 0.27930 0.00000 1.00000 O3 0.02940 0.33730 0.21120 1.00000