#------------------------------------------------------------------------------ #$Date: 2009-11-16 03:43:51 +0200 (Mon, 16 Nov 2009) $ #$Revision: 853 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/9000312.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_9000312 _space_group_IT_number 155 _symmetry_space_group_name_Hall 'R 3 2"' _symmetry_space_group_name_H-M 'R 3 2 :H' _[local]_cod_cif_authors_sg_H-M 'R 3 2' loop_ _publ_author_name 'Giacovazzo C' 'Menchetti S' 'Scordari F' _publ_section_title ; The crystal structure of tincalconite ; _journal_name_full 'American Mineralogist' _journal_page_first 523 _journal_page_last 530 _journal_volume 58 _journal_year 1973 _chemical_formula_sum 'Na B2 O6 H5' _chemical_name_mineral Tincalconite _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_length_a 11.09 _cell_length_b 11.09 _cell_length_c 21.07 _cell_volume 2244.183 loop_ _symmetry_equiv_pos_as_xyz x,y,z 2/3+x,1/3+y,1/3+z 1/3+x,2/3+y,2/3+z -x,-x+y,-z 2/3-x,1/3-x+y,1/3-z 1/3-x,2/3-x+y,2/3-z y,x,-z 2/3+y,1/3+x,1/3-z 1/3+y,2/3+x,2/3-z x-y,-y,-z 2/3+x-y,1/3-y,1/3-z 1/3+x-y,2/3-y,2/3-z -y,x-y,z 2/3-y,1/3+x-y,1/3+z 1/3-y,2/3+x-y,2/3+z -x+y,-x,z 2/3-x+y,1/3-x,1/3+z 1/3-x+y,2/3-x,2/3+z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Na1 0.00000 0.66950 0.50000 Na2 0.00000 0.00000 0.50000 Na3 0.00000 0.00000 0.09280 B1 0.09260 0.26760 0.38250 B2 0.23850 0.05850 0.28820 O1 0.00000 0.53340 0.00000 O2 0.03250 0.29110 0.25260 O3 0.21290 0.04210 0.35030 O-H4 0.12810 0.19420 0.42900 O-H5 0.26300 0.17940 0.25770 Wat6 0.08850 0.22230 0.13390 Wat7 0.00000 0.86200 0.00000 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 0.01776 0.01869 0.01574 0.00888 0.00103 0.00103 Na2 0.01355 0.01355 0.02699 0.00654 0.00000 0.00000 Na3 0.03505 0.03505 0.04723 0.01776 0.00000 0.00000 B1 0.01028 0.02009 0.00900 0.01028 0.00205 0.00103 B2 0.01682 0.01122 0.02699 0.00888 0.00410 0.00410 O1 0.00187 0.00607 0.01574 0.00093 -0.00513 -0.00308 O2 0.01449 0.00654 0.02249 0.00000 -0.00718 0.00718 O3 0.02009 0.00888 0.01349 0.00701 0.00308 0.00205 OH4 0.01822 0.00794 0.01349 0.00981 0.00410 0.00205 OH5 0.07944 0.02523 0.03823 0.04019 0.03076 0.02153 Wat6 0.03505 0.03084 0.01125 0.02056 -0.00923 -0.00410