#------------------------------------------------------------------------------ #$Date: 2013-05-09 16:53:25 +0300 (Thu, 09 May 2013) $ #$Revision: 86000 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/01/42/9014244.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_9014244 loop_ _publ_author_name 'Averbuch-Pouchot M' 'Durif, A.' 'Guitel, J.' _publ_section_title ; Crystal structure of Na3 P Cr3 O13 (H2 O)13: A new type of chromophosphoric anion _cod_database_code 1007255 ; _journal_name_full 'Journal of Solid State Chemistry' _journal_page_first 325 _journal_page_last 333 _journal_volume 33 _journal_year 1980 _chemical_formula_sum 'Cr3 Na3 O16 P' _space_group_IT_number 29 _symmetry_space_group_name_Hall 'P 2c -2b' _symmetry_space_group_name_H-M 'P b c 21' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_length_a 11.72 _cell_length_b 14.89 _cell_length_c 16.59 _cell_volume 2895.134 _database_code_amcsd 0015936 _exptl_crystal_density_diffrn 2.349 _[local]_cod_chemical_formula_sum_orig 'Na3 P Cr3 O16' _cod_original_cell_volume 2895.135 _cod_database_code 9014244 _amcsd_formula_title 'Cr3 H6 Na3 O16 P' loop_ _space_group_symop_operation_xyz x,y,z -x,1/2+y,z x,1/2-y,1/2+z -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 Na1 0.00451 0.00239 0.00134 0.00025 -0.00055 0.00007 Na2 0.00426 0.00321 0.00311 -0.00112 0.00007 -0.00047 Na3 0.00332 0.00416 0.00278 -0.00007 0.00017 -0.00079 Na4 0.00468 0.00295 0.00217 -0.00022 -0.00060 0.00002 Na5 0.00411 0.00369 0.00306 -0.00042 0.00115 0.00031 Na6 0.00361 0.00310 0.00277 0.00035 -0.00094 0.00002 P1 0.00313 0.00161 0.00166 -0.00022 -0.00018 0.00035 P2 0.00285 0.00095 0.00153 -0.00031 -0.00035 0.00005 Cr1 0.00267 0.00149 0.00172 0.00019 0.00036 0.00010 Cr2 0.00331 0.00161 0.00159 0.00013 -0.00026 -0.00008 Cr3 0.00263 0.00163 0.00226 0.00033 0.00053 0.00010 Cr4 0.00304 0.00162 0.00195 -0.00026 -0.00036 -0.00013 Cr5 0.00400 0.00181 0.00179 0.00026 0.00056 -0.00017 Cr6 0.00292 0.00142 0.00136 -0.00003 0.00010 -0.00014 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Na1 0.49630 0.37730 0.31410 Na2 0.17770 0.11700 0.16930 Na3 0.31520 0.36850 0.49120 Na4 0.89220 0.12030 0.10220 Na5 -0.01840 0.13080 0.32950 Na6 0.60950 0.12380 0.01920 P1 -0.00170 0.44650 0.20850 P2 0.48070 0.19060 0.42980 Cr1 0.82840 0.82110 0.30280 Cr2 0.07050 0.32480 0.05480 Cr3 0.81640 0.30510 0.26640 Cr4 0.30730 0.05400 0.35070 Cr5 0.67050 0.06650 0.35200 Cr6 0.55140 0.42110 0.08470 O1 0.20000 0.34420 0.03680 O2 0.68120 0.31940 0.27130 O3 0.17420 0.32480 0.39940 O4 0.00510 0.04600 0.20470 O5 0.29610 0.33660 0.26930 O6 -0.00070 0.15680 0.47610 O7 0.07840 0.41330 0.27940 O8 0.05070 0.22470 0.08790 O9 0.11800 0.22910 0.26850 O10 0.84790 0.22490 0.20630 O11 0.88150 0.40870 0.22940 O12 0.03490 0.40230 0.12990 O13 0.87240 0.27980 0.34820 O14 0.80290 0.08160 0.37130 O15 0.47700 0.28920 0.43900 O16 0.32570 0.04230 0.25650 O17 0.17610 0.06060 0.37120 O18 0.59690 0.16190 0.39230 O19 0.37440 0.47740 0.39250 O20 0.64760 0.06210 0.25750 O21 0.45050 0.02470 0.06360 O22 0.68250 0.38260 0.08220 O23 0.47210 0.35550 0.01180 O24 0.49690 0.40150 0.16920 O25 0.37950 0.15940 0.37570 O26 0.63500 0.47210 0.39750 O27 0.32940 0.20270 0.11790 O28 0.56470 0.19210 0.15100 O29 0.77410 0.21810 0.01550 O30 -0.04360 0.43710 0.47510 O31 0.01760 0.03550 0.04670 O32 0.72880 0.02160 0.10040