#------------------------------------------------------------------------------ #$Date: 2012-02-28 17:44:07 +0200 (Tue, 28 Feb 2012) $ #$Revision: 35913 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/00/93/9009364.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_9009364 loop_ _publ_author_name 'Wildner, M.' _publ_section_title ; Crystal structure refinements of synthetic cobaltomenite (CoSeO3*2H2O) and ahlfeldite (NiSeO3*2H2O) ; _journal_name_full 'Neues Jahrbuch fur Mineralogie, Monatshefte' _journal_page_first 353 _journal_page_last 362 _journal_volume 1990 _journal_year 1990 _chemical_formula_sum 'H4 Ni O5 Se' _chemical_name_mineral Ahlfeldite _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90 _cell_angle_beta 99.00 _cell_angle_gamma 90 _cell_length_a 6.441 _cell_length_b 8.746 _cell_length_c 7.522 _cell_volume 418.520 _exptl_crystal_density_diffrn 3.518 _[local]_cod_chemical_formula_sum_orig 'Ni Se O5 H4' _cod_database_code 9009364 _amcsd_database_code AMCSD#0011930 loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2+x,1/2-y,1/2+z 1/2-x,1/2+y,1/2-z -x,-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 Ni 0.01440 0.02700 0.01640 0.00080 0.00290 0.00000 Se 0.01330 0.02600 0.01440 0.00000 0.00210 -0.00040 O1 0.02420 0.02430 0.01710 0.00050 -0.00110 0.00530 O2 0.01330 0.02150 0.02360 0.00180 0.00360 -0.00070 O3 0.01520 0.03530 0.02270 -0.00340 0.00720 -0.00480 Ow1 0.02330 0.03940 0.01510 0.00850 0.00620 -0.00180 Ow2 0.02570 0.03090 0.02290 0.00230 0.00040 -0.00560 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Ni 0.35246 0.63816 0.51806 0.01920 Se 0.60100 0.15084 0.83718 0.01790 O1 0.67040 0.32570 0.76500 0.02230 O2 0.67180 0.59170 0.53280 0.01940 O3 0.45840 0.19740 0.99920 0.02390 Ow1 0.38310 0.56660 0.79110 0.02560 Ow2 0.42100 0.85920 0.57750 0.02690 H11 0.48100 0.50200 0.78900 0.02350 H12 0.40000 0.64800 0.89700 0.02350 H21 0.34900 0.89800 0.65200 0.02350 H22 0.56800 0.87700 0.62000 0.02350