data_global _chemical_name_mineral 'Uralborite' loop_ _publ_author_name 'Simonov M A' 'Egorov-Tismenko Y K' 'Belov N V' _journal_name_full 'Doklady Akademii Nauk SSSR' _journal_volume 234 _journal_year 1977 _journal_page_first 822 _journal_page_last 825 _publ_section_title ; Accurate crystal structure of uralborite, Ca2[B4O4(OH)8] ; _database_code_amcsd 0012456 _chemical_formula_sum 'Ca B2 O6 H4' _cell_length_a 6.927 _cell_length_b 9.836 _cell_length_c 12.331 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 97.81 _cell_volume 832.367 _exptl_crystal_density_diffrn 2.581 _symmetry_space_group_name_H-M 'P 1 1 21/n' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,1/2-z' '1/2-x,1/2-y,1/2+z' '-x,-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Ca1 0.30116 0.23861 0.74017 0.00823 Ca2 0.28021 0.86440 0.59960 0.00785 B1 0.25750 0.33610 0.99240 0.00861 B2 0.17570 0.52030 0.84750 0.00785 B3 0.31460 0.76570 0.83500 0.00849 B4 0.40080 0.59560 0.69530 0.00849 O1 0.13200 0.40770 0.92560 0.00963 O2 0.41240 0.27700 0.92970 0.00988 O3 0.24390 0.64930 0.90470 0.00785 O4 0.42610 0.87720 0.90040 0.01077 O5 0.09240 0.06490 0.84860 0.00963 O6 0.14750 0.82300 0.78060 0.00925 O7 0.31660 0.48610 0.76610 0.00798 O8 0.44450 0.72790 0.75100 0.00785 O9 0.48360 0.03690 0.70720 0.00849 O10 0.26860 0.61290 0.60110 0.01317 O11 0.15010 0.07450 0.58030 0.01102 O12 0.36190 0.28210 0.54600 0.01102 H1 0.13500 0.90500 0.81000 0.04813 H2 0.03000 0.08400 0.58200 0.05826 H3 0.05400 0.28800 0.47500 0.03926 H4 0.01800 0.50600 0.26800 0.06459 H5 0.15400 0.59000 0.44800 0.08232 H6 0.09500 0.08700 0.90600 0.07599 H7 0.02500 0.24100 0.05000 0.07219 H8 0.19100 0.54000 0.59400 0.10385 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 0.00785 0.00811 0.00874 0.00013 0.00000 -0.00013 Ca2 0.00785 0.00823 0.00760 0.00013 -0.00051 -0.00038 B1 0.00798 0.01001 0.00823 0.00177 0.00000 0.00051 B2 0.00811 0.00709 0.00861 0.00127 0.00177 0.00190 B3 0.00836 0.00937 0.00861 0.00101 0.00000 0.00051 B4 0.00836 0.00709 0.01038 0.00127 -0.00051 0.00101 O1 0.00709 0.01127 0.01102 -0.00076 -0.00139 0.00469 O2 0.00975 0.01153 0.00950 0.00190 0.00126 -0.00203 O3 0.00988 0.00684 0.00684 -0.00101 0.00076 0.00000 O4 0.01102 0.00950 0.01140 -0.00127 -0.00152 -0.00139 O5 0.00785 0.00912 0.01292 0.00190 -0.00342 0.00038 O6 0.00912 0.00937 0.00975 0.00215 -0.00063 0.00114 O7 0.00823 0.00646 0.00899 0.00000 0.00152 0.00089 O8 0.00798 0.00646 0.01038 -0.00025 0.00253 -0.00026 O9 0.00709 0.00849 0.01077 0.00089 0.00215 0.00000 O10 0.01418 0.01406 0.01140 0.00203 0.00367 0.00215 O11 0.00963 0.01279 0.01064 0.00165 0.00329 0.00494 O12 0.01266 0.00975 0.01038 -0.00241 -0.00076 -0.00456