#------------------------------------------------------------------------------ #$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $ #$Revision: 14 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/9009216.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_9009216 _chemical_name 'Ammonioborite' loop_ _publ_author_name 'Merlino S' 'Sartori F' _journal_name_full "Science" _journal_volume 171 _journal_year 1971 _journal_page_first 377 _journal_page_last 379 _publ_section_title ; Ammonioborite: New borate polyion and its structure ; _chemical_formula_sum 'N3 B15 O32 H20' _cell_length_a 25.27 _cell_length_b 9.65 _cell_length_c 11.56 _cell_angle_alpha 90 _cell_angle_beta 94.28 _cell_angle_gamma 90 _cell_volume 2811.108 _symmetry_space_group_name_H-M 'C 1 2/c 1' loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,1/2+z' '1/2+x,1/2-y,1/2+z' '-x,y,1/2-z' '1/2-x,1/2+y,1/2-z' '-x,-y,-z' '1/2-x,1/2-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy N1 0.35080 0.84380 0.26860 1.00000 N2 0.50000 0.22110 0.25000 1.00000 B1 0.31320 0.30830 0.06730 1.00000 B2 0.37820 0.12710 0.09020 1.00000 B3 0.44650 -0.05550 0.08180 1.00000 B4 0.34480 0.23520 0.26590 1.00000 B5 0.50000 -0.15750 0.25000 1.00000 B6 0.31810 0.16740 0.46150 1.00000 B7 0.38160 0.34810 0.44760 1.00000 B8 0.49160 -0.23770 0.45060 1.00000 O1 0.34660 0.21500 0.01670 1.00000 O2 0.40970 0.03720 0.03340 1.00000 O3 0.47130 -0.14020 0.00350 1.00000 O4 0.30910 0.31190 0.18310 1.00000 O5 0.37830 0.13820 0.20520 1.00000 O6 0.45770 -0.06750 0.19510 1.00000 O7 0.31280 0.15500 0.34470 1.00000 O8 0.37920 0.33460 0.33230 1.00000 O9 0.47770 -0.24560 0.33780 1.00000 O10 0.35360 0.26090 0.51550 1.00000 O-H11 0.28300 0.39610 -0.00290 1.00000 O-H12 0.29080 0.09140 0.53560 1.00000 O-H13 0.41240 0.44780 0.50200 1.00000 O-H14 0.47070 -0.32070 0.53040 1.00000 Wat15 0.28680 0.59000 0.26720 1.00000 Wat16 0.41050 0.57020 0.22770 0.65000 Wat17 0.43540 0.52670 0.22230 0.35000