data_global _chemical_name_mineral 'Bottinoite' loop_ _publ_author_name 'Bonazzi P' 'Mazzi F' _journal_name_full 'American Mineralogist' _journal_volume 81 _journal_year 1996 _journal_page_first 1494 _journal_page_last 1500 _publ_section_title ; Bottinoite, Ni(H2O)6[Sb(OH)6]2: Crystal structure, twinning and hydrogen-bond model Sample: BS2, synthetic Note: U(1,2) for Sb1 and Sb3 changed to match symmetry constraints. ; _database_code_amcsd 0001841 _chemical_formula_sum 'Sb2 Ni O18' _cell_length_a 16.060 _cell_length_b 16.060 _cell_length_c 9.792 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 2187.223 _exptl_crystal_density_diffrn 2.688 _symmetry_space_group_name_H-M 'P 3' loop_ _space_group_symop_operation_xyz 'x,y,z' '-y,x-y,z' '-x+y,-x,z' 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 -0.08830 Sb3 0.33333 0.66667 -0.00210 Sb4 0.00000 0.00000 0.49740 Sb5 0.66667 0.33333 0.41850 Sb6 0.33333 0.66667 0.49870 Sb7 0.32830 -0.00660 0.47040 Sb8 0.66780 0.00550 0.44960 Ni1 0.33790 0.00800 -0.03110 Ni2 0.66390 -0.00650 -0.05050 O1 0.03200 0.11700 -0.12000 O2 0.11400 0.08100 0.11200 O3 0.57900 0.22100 -0.20000 O4 0.69700 0.25400 0.02700 O5 0.30200 0.55400 0.11900 O6 0.36400 0.78300 -0.10900 O7 0.31500 0.09700 -0.15900 O8 0.42600 0.11600 0.09300 O9 0.45400 0.03600 -0.14700 O10 0.36300 -0.08500 0.08800 O11 0.25300 -0.10700 -0.15600 O12 0.21500 -0.02800 0.09100 O13 0.58200 0.02700 0.07000 O14 0.69300 0.11100 -0.16000 O15 0.78100 0.08100 0.07000 O16 0.75400 -0.03200 -0.17800 O17 0.63300 -0.12600 0.06700 O18 0.55300 -0.09100 -0.17200 O19 0.06400 0.11200 0.36600 O20 0.11500 0.04200 0.61100 O21 0.55000 0.26900 0.53500 O22 0.62300 0.22000 0.30200 O23 0.26300 0.55000 0.61500 O24 0.39500 0.77800 0.37700 O25 0.26000 0.03900 0.34400 O26 0.37800 0.11300 0.57800 O27 0.44700 0.06000 0.34700 O28 0.40000 -0.05000 0.58500 O29 0.28100 -0.12300 0.34600 O30 0.21100 -0.07400 0.58100 O31 0.61800 0.07400 0.56700 O32 0.73200 0.11600 0.32600 O33 0.77900 0.05500 0.56200 O34 0.70700 -0.06700 0.33000 O35 0.60700 -0.10800 0.56700 O36 0.55100 -0.04000 0.33700 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 0.01700 0.01700 0.00300 0.00850 0.00000 0.00000 Sb2 0.01000 0.01000 0.00600 0.00500 0.00000 0.00000 Sb3 0.00500 0.00500 0.04200 0.00250 0.00000 0.00000 Sb4 0.01400 0.01400 0.00200 0.00700 0.00000 0.00000 Sb5 0.01000 0.01000 0.01800 0.00500 0.00000 0.00000 Sb6 0.00800 0.00800 0.01800 0.00400 0.00000 0.00000 Sb7 0.00800 0.00900 0.01800 0.00300 0.00100 0.00300 Sb8 0.01400 0.01400 0.00200 0.00800 -0.00100 0.00000 Ni1 0.01000 0.00500 0.03100 0.00400 0.00000 -0.00300 Ni2 0.01300 0.02000 0.00100 0.00900 -0.00100 -0.00400 O1 0.02800 0.00500 0.05800 0.01000 -0.00700 0.00500 O2 0.02100 0.04600 0.00100 0.00300 -0.00400 0.00400 O3 0.01800 0.01200 0.04200 -0.00500 -0.01500 -0.01300 O4 0.01500 0.02300 0.00600 0.01100 -0.00800 -0.00200 O5 0.01700 0.01900 0.00700 0.01000 -0.00400 -0.00200 O6 0.02500 0.01100 0.02200 0.01700 -0.00100 -0.00100 O7 0.04300 0.02100 0.03000 0.02800 -0.00900 0.00000 O8 0.02700 0.02900 0.00400 0.01800 -0.00200 -0.00500 O9 0.01200 0.01100 0.05000 0.00600 0.00900 -0.01400 O10 0.02000 0.02000 0.01500 0.00900 -0.00500 0.00300 O11 0.03100 0.00700 0.01500 0.01400 -0.01100 -0.00800 O12 0.03100 0.03900 0.02100 0.02700 -0.02400 -0.01600 O13 0.02200 0.05700 0.00600 0.02100 0.01100 0.00800 O14 0.01300 0.01300 0.01500 0.00600 0.00300 0.01400 O15 0.02600 0.02700 0.01200 0.00500 0.00000 0.01800 O16 0.01500 0.05400 0.04800 0.02600 0.00900 0.03400 O17 0.01300 0.04000 0.00700 0.00000 0.00300 0.00300 O18 0.00300 0.02700 0.04500 -0.00400 -0.00900 -0.00900 O19 0.02900 0.01000 0.03100 0.00900 0.00200 0.00600 O20 0.01800 0.01800 0.01900 0.00500 0.00700 0.00700 O21 0.00500 0.00700 0.00400 0.00100 0.00000 0.00400 O22 0.02500 0.03000 0.01300 0.02400 -0.00900 -0.01200 O23 0.02200 0.00600 0.00700 0.00800 0.00500 0.00100 O24 0.01700 0.01400 0.02200 -0.00400 -0.00200 0.00600 O25 0.03100 0.03300 0.01800 0.03000 -0.01100 -0.00200 O26 0.01200 0.01600 0.00600 0.01000 0.00100 -0.00200 O27 0.00500 0.02900 0.01700 0.00900 0.00600 -0.00300 O28 0.00700 0.02000 0.00900 0.00600 -0.00500 0.00500 O29 0.02000 0.00600 0.01700 0.01100 0.00000 -0.00300 O30 0.01200 0.00900 0.01700 0.00200 0.00500 0.00700 O31 0.00300 0.01600 0.00700 -0.00500 -0.00400 0.00500 O32 0.01800 0.02900 0.01800 0.01300 -0.00500 -0.00400 O33 0.03100 0.01400 0.00400 0.00900 -0.00500 0.00300 O34 0.02200 0.03600 0.03400 0.02300 -0.01300 -0.00900 O35 0.00400 0.01900 0.00700 0.00400 0.00400 -0.00200 O36 0.01000 0.01600 0.02400 0.00400 -0.00600 0.00700