#------------------------------------------------------------------------------ #$Date: 2013-05-09 16:53:25 +0300 (Thu, 09 May 2013) $ #$Revision: 86000 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/01/42/9014241.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_9014241 loop_ _publ_author_name 'Ben Chaabane, T.' 'Smiri-Dogguy L' 'Laligant, Y.' 'Le Bail, A.' _publ_section_title ; Structure of Na2Ca(HPO4)2 determined ab initio from conventional powder diffraction data _cod_database_code 1000140 ; _journal_name_full 'European Journal of Solid State and Inorganic Chemistry' _journal_page_first 937 _journal_page_last 946 _journal_volume 34 _journal_year 1997 _chemical_formula_sum 'Ca Na2 O8 P2' _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _cell_angle_alpha 90 _cell_angle_beta 98.782 _cell_angle_gamma 90 _cell_length_a 9.0652 _cell_length_b 7.1468 _cell_length_c 5.4700 _cell_volume 350.231 _database_code_amcsd 0012610 _exptl_crystal_density_diffrn 2.617 _[local]_cod_chemical_formula_sum_orig 'Ca P2 Na2 O8' _cod_database_code 9014241 _amcsd_formula_title Na2Ca(HPO4)2 loop_ _space_group_symop_operation_xyz x,y,z -x,1/2+y,-z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Ca 0.23310 0.00000 0.19700 P1 0.42550 0.21190 0.75760 P2 0.03610 0.85370 0.69010 Na1 0.24270 0.49200 0.05490 Na2 0.38430 0.73460 0.67960 O1 0.06750 0.85280 0.42330 O2 0.40200 0.19800 0.02880 O3 0.33510 0.39380 0.65350 O4 0.36810 0.05260 0.60420 O5 0.59160 0.25350 0.75430 O6 0.15640 0.74480 0.86380 O7 0.87630 0.79320 0.69900 O8 0.95260 0.56000 0.18980