#------------------------------------------------------------------------------ #$Date: 2016-02-16 14:49:47 +0200 (Tue, 16 Feb 2016) $ #$Revision: 176465 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/00/17/9001786.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_9001786 loop_ _publ_author_name 'Bonazzi, P.' 'Mazzi, F.' _publ_section_title ;Bottinoite, Ni(H2O)6[Sb(OH)6]2: Crystal structure, twinning and hydrogen-bond model Sample: BN1, natural Locality: Bottino mine, Apuan Alps, Italy Note: U(1,2) for Sb5 and Sb6 changed to match symmetry constraints. ; _journal_name_full 'American Mineralogist' _journal_page_first 1494 _journal_page_last 1500 _journal_volume 81 _journal_year 1996 _chemical_formula_sum 'Ni O18 Sb2' _chemical_name_mineral Bottinoite _space_group_IT_number 143 _symmetry_space_group_name_Hall 'P 3' _symmetry_space_group_name_H-M 'P 3' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_length_a 16.045 _cell_length_b 16.045 _cell_length_c 9.784 _cell_volume 2181.356 _exptl_crystal_density_diffrn 2.696 _cod_original_formula_sum 'Sb2 Ni O18' _cod_database_code 9001786 loop_ _symmetry_equiv_pos_as_xyz x,y,z -y,x-y,z -x+y,-x,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 Sb1 0.01600 0.01600 0.00500 0.00800 0.00000 0.00000 Sb2 0.00800 0.00800 0.00200 0.00400 0.00000 0.00000 Sb3 0.00400 0.00400 0.06500 0.00200 0.00000 0.00000 Sb4 0.01200 0.01200 0.01100 0.00600 0.00000 0.00000 Sb5 0.01500 0.01500 0.01100 0.00750 0.00000 0.00000 Sb6 0.00300 0.00300 0.01900 0.00150 0.00000 0.00000 Sb7 0.01200 0.00700 0.02000 0.00300 0.00300 0.00200 Sb8 0.01400 0.00500 0.00300 0.00000 0.00200 0.00100 Ni1 0.00900 0.00700 0.03600 0.00200 0.00400 -0.00100 Ni2 0.02000 0.03600 0.00200 0.01600 0.00600 0.00200 O1 0.03600 0.00300 0.04100 0.00900 -0.01500 -0.00600 O2 0.04000 0.03700 0.00600 0.01900 0.00800 -0.00400 O3 0.01600 0.01000 0.03600 -0.00700 -0.01300 -0.00700 O4 0.01900 0.01500 0.00700 0.00600 0.00000 0.00000 O5 0.01900 0.01600 0.00700 0.00600 0.00500 0.00300 O6 0.02500 0.01200 0.02100 0.01700 -0.00100 -0.00100 O7 0.10600 0.02900 0.03200 0.05400 0.03900 0.01500 O8 0.04600 0.02400 0.00700 0.02400 0.00000 -0.00400 O9 0.02400 0.00800 0.04000 0.00500 0.02300 0.00900 O10 0.01500 0.01500 0.03300 0.00100 -0.01300 0.00300 O11 0.00800 0.00400 0.05400 -0.00300 -0.01000 -0.00200 O12 0.01100 0.02300 0.03900 0.01000 -0.00600 -0.01300 O13 0.02200 0.05700 0.00900 0.02100 0.01100 0.00800 O14 0.00900 0.01400 0.01900 0.00400 -0.00500 0.00400 O15 0.01600 0.02900 0.01600 0.00500 0.01000 0.01900 O16 0.01500 0.05400 0.04800 0.02600 0.00900 0.03400 O17 0.01200 0.02600 0.01000 0.00800 -0.00200 -0.00200 O18 0.01800 0.03600 0.01200 0.00800 -0.00800 -0.00200 O19 0.02500 0.00700 0.03700 0.00800 0.01100 0.00900 O20 0.02000 0.02000 0.02000 0.01200 0.01400 -0.00200 O21 0.00700 0.00700 0.00600 0.00000 0.00100 0.00400 O22 0.02300 0.02700 0.00900 0.01800 -0.00800 -0.01500 O23 0.01600 0.00700 0.01200 0.00500 0.00100 -0.00600 O24 0.01600 0.02400 0.04400 0.01800 0.00100 0.00800 O25 0.02600 0.02000 0.01800 0.01800 -0.00800 0.00600 O26 0.01000 0.01400 0.00700 0.00700 0.00300 -0.00400 O27 0.00800 0.02900 0.01700 0.00900 0.00600 -0.00300 O28 0.01400 0.01300 0.01100 0.01300 -0.00500 -0.00700 O29 0.02300 0.00800 0.02400 0.00400 0.00500 0.00300 O30 0.00900 0.00800 0.02100 0.00000 0.00600 0.00500 O31 0.00900 0.02000 0.00800 0.00900 -0.00100 0.00800 O32 0.02600 0.03100 0.01900 0.01100 -0.00800 0.00500 O33 0.03100 0.01400 0.00700 0.00900 -0.00500 0.00300 O34 0.01800 0.01300 0.00700 0.02800 0.00100 -0.00200 O35 0.01700 0.01300 0.00700 0.00300 0.00100 0.00200 O36 0.01300 0.01600 0.01500 0.00300 0.00100 0.00100 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Sb1 0.00000 0.00000 0.00000 Sb2 0.66667 0.33333 -0.08880 Sb3 0.33333 0.66667 0.00020 Sb4 0.00000 0.00000 0.49430 Sb5 0.66667 0.33333 0.41930 Sb6 0.33333 0.66667 0.50370 Sb7 0.32730 -0.00660 0.47060 Sb8 0.66790 0.00520 0.45010 Ni1 0.33720 0.01000 -0.03680 Ni2 0.66050 -0.00660 -0.05240 O1 0.03300 0.11800 -0.11800 O2 0.11400 0.08400 0.10900 O3 0.58100 0.22100 -0.20200 O4 0.70100 0.25700 0.02300 O5 0.30200 0.55400 0.11800 O6 0.36000 0.77900 -0.11100 O7 0.31600 0.09900 -0.15800 O8 0.42500 0.11400 0.09900 O9 0.45200 0.03400 -0.15200 O10 0.36500 -0.08500 0.08300 O11 0.25400 -0.10800 -0.16000 O12 0.21600 -0.02500 0.08800 O13 0.58000 0.02300 0.06800 O14 0.69700 0.11000 -0.16500 O15 0.77800 0.08000 0.06700 O16 0.75500 -0.02600 -0.17500 O17 0.63100 -0.12800 0.00600 O18 0.55100 -0.09200 -0.16900 O19 0.05700 0.10900 0.36800 O20 0.11600 0.04100 0.61000 O21 0.55000 0.26400 0.53700 O22 0.62000 0.22100 0.29900 O23 0.26100 0.55000 0.61300 O24 0.39300 0.77900 0.37900 O25 0.26000 0.03800 0.34300 O26 0.37500 0.11900 0.57500 O27 0.44600 0.05800 0.34100 O28 0.39900 -0.05200 0.58200 O29 0.28000 -0.12300 0.34800 O30 0.21400 -0.07000 0.58200 O31 0.61900 0.07200 0.56800 O32 0.73600 0.11700 0.32600 O33 0.78300 0.05700 0.55700 O34 0.71000 -0.06200 0.32300 O35 0.60800 -0.10600 0.56300 O36 0.55000 -0.04200 0.33300