data_global _chemical_name_mineral 'Nifontovite' loop_ _publ_author_name 'Simonov M A' 'Egorov-Tismenko Y K' 'Kazanskaya E V' 'Belokoneva E L' 'Belov N V' _journal_name_full 'Soviet Physics Doklady' _journal_volume 23 _journal_year 1978 _journal_page_first 159 _journal_page_last 161 _publ_section_title ; Hydrogen bonds in the crystal structure of nifontovite Ca2/B5O3(OH)6/2*2H2O ; _database_code_amcsd 0015605 _chemical_formula_sum 'Ca3 B6 O20 H16' _cell_length_a 13.119 _cell_length_b 13.445 _cell_length_c 9.526 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 118.40 _cell_volume 1478.023 _exptl_crystal_density_diffrn 2.342 _symmetry_space_group_name_H-M 'B 1 1 2/b' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,y,1/2+z' '-x,1/2-y,z' '1/2-x,1/2-y,1/2+z' 'x,1/2+y,-z' '1/2+x,1/2+y,1/2-z' '-x,-y,-z' '1/2-x,-y,1/2-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Ca1 0.00000 0.25000 0.24378 0.00646 Ca2 0.33830 0.57045 0.90893 0.00709 B1 0.26060 0.16800 0.34020 0.00747 B2 0.09160 0.15770 0.47340 0.00671 B3 0.24280 0.34300 0.34880 0.00684 O1 0.17820 0.11930 0.45810 0.00785 O2 0.13840 0.27700 0.43670 0.00684 O3 0.30500 0.45860 0.40950 0.00912 O4 0.01070 0.40540 0.37710 0.00937 O5 0.31800 0.29100 0.34400 0.00747 O6 0.34350 0.12300 0.34250 0.01039 O7 0.45950 0.36630 0.11560 0.00937 O8 0.20370 0.11870 0.20460 0.01267 O9 0.01860 0.13960 0.04600 0.01545 O10 0.19940 0.35140 0.20610 0.00912 H1 0.81300 0.00600 0.14100 0.08359 H2 0.97700 0.02900 0.37600 0.10385 H3 0.41500 0.17200 0.40500 0.12412 H4 0.59600 0.17100 0.19700 0.07472 H5 0.14200 0.13000 0.16100 0.11525 H6 0.55400 0.15700 0.47100 0.07219 H7 0.96400 0.07500 0.03200 0.05319 H8 0.76600 0.15000 0.13600 0.11145 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 Ca1 0.00532 0.00684 0.00709 0.00291 0.00000 0.00000 Ca2 0.00722 0.00671 0.00823 0.00380 -0.00051 -0.00038 B1 0.00772 0.00684 0.00861 0.00405 0.00063 0.00000 B2 0.00658 0.00557 0.00760 0.00266 0.00038 0.00038 B3 0.00684 0.00532 0.00849 0.00253 0.00000 0.00038 O1 0.00810 0.00697 0.00963 0.00431 0.00253 0.00266 O2 0.00634 0.00468 0.00963 0.00241 0.00177 0.00063 O3 0.01026 0.00468 0.01089 0.00177 -0.00076 -0.00063 O4 0.00975 0.00658 0.01153 0.00329 0.00355 0.00102 O5 0.00583 0.00557 0.01140 0.00279 0.00139 0.00088 O6 0.01140 0.01229 0.01267 0.00912 0.00025 0.00063 O7 0.00785 0.01102 0.00747 0.00329 -0.00165 -0.00139 O8 0.01368 0.01710 0.00937 0.00962 -0.00278 -0.00570 O9 0.01292 0.01431 0.01773 0.00431 0.00368 -0.00342 O10 0.00912 0.01152 0.00747 0.00545 0.00000 0.00088