data_global _chemical_name_mineral 'Kurnakovite' loop_ _publ_author_name 'Corazza E' _journal_name_full 'Acta Crystallographica, Section B' _journal_volume 30 _journal_year 1974 _journal_page_first 2194 _journal_page_last 2199 _publ_section_title ; The crystal structure of kurnakovite: a refinement ; _database_code_amcsd 0009513 _chemical_compound_source 'California, USA' _chemical_formula_sum 'Mg B3 O13 H15' _cell_length_a 8.3479 _cell_length_b 10.6068 _cell_length_c 6.4447 _cell_angle_alpha 98.846 _cell_angle_beta 108.981 _cell_angle_gamma 105.581 _cell_volume 501.239 _exptl_crystal_density_diffrn 1.854 _symmetry_space_group_name_H-M 'P -1' loop_ _space_group_symop_operation_xyz 'x,y,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 Mg1 0.65300 0.23210 0.80150 0.00887 B1 0.76900 0.22740 0.35090 0.00963 B2 0.11050 0.35290 0.50080 0.00925 B3 0.98260 0.10530 0.31160 0.00950 O1 0.92150 0.32120 0.91910 0.02254 O2 0.59430 0.40910 0.77610 0.01925 O3 0.38330 0.13490 0.66850 0.01684 O4 0.66970 0.03510 0.80770 0.01431 O5 0.65060 0.19260 0.47370 0.01267 O6 0.67130 0.26320 0.14150 0.01570 O7 0.80960 0.10300 0.26750 0.01127 O8 0.93340 0.33390 0.50570 0.01140 O9 0.14960 0.44020 0.35460 0.01494 O10 0.24960 0.40930 0.73480 0.02064 O11 0.12840 0.22140 0.41300 0.01305 O12 0.01600 0.98860 0.24860 0.01748 O13 0.28690 0.24340 0.05220 0.02520 H1 0.99400 0.35900 0.06000 0.01393 H2 0.96400 0.33500 0.81000 0.02280 H3 0.66800 0.47300 0.73600 0.01267 H4 0.49100 0.42000 0.74500 0.01393 H5 0.31400 0.17400 0.59700 0.02913 H6 0.32800 0.05800 0.69500 0.01646 H7 0.75200 0.02700 0.76000 0.01520 H8 0.70200 0.03900 0.94200 0.02026 H9 0.56200 0.13700 0.39900 0.01393 H10 0.59000 0.26600 0.14500 0.02280 H11 0.12800 0.49800 0.40600 0.03546 H12 0.26100 0.48300 0.79600 0.02280 H13 0.93700 0.92600 0.18600 0.02660 H14 0.26300 0.25700 0.15900 0.03166 H15 0.26900 0.29800 0.97300 0.03166 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 Mg1 0.00781 0.00984 0.00525 0.00259 -0.00066 0.00029 B1 0.00642 0.00836 0.00962 0.00185 -0.00110 0.00000 B2 0.00809 0.00885 0.00682 0.00296 -0.00022 -0.00235 B3 0.01004 0.00885 0.00612 0.00407 -0.00088 0.00029 O1 0.01283 0.03442 0.01190 0.00074 0.00199 0.00235 O2 0.01869 0.01524 0.02729 0.00852 0.00928 0.00792 O3 0.00865 0.01672 0.02170 0.00407 0.00044 0.00792 O4 0.01451 0.01574 0.00962 0.00630 0.00088 0.00117 O5 0.00976 0.01475 0.00752 0.00037 0.00066 -0.00059 O6 0.01730 0.02410 0.00927 0.01370 0.00353 0.00587 O7 0.00893 0.00934 0.01050 0.00259 -0.00066 -0.00117 O8 0.00893 0.00787 0.01330 0.00074 0.00309 -0.00205 O9 0.01674 0.01229 0.01557 0.00482 0.00663 0.00264 O10 0.01395 0.02262 0.01260 0.00556 -0.00530 -0.00616 O11 0.00893 0.00836 0.01610 0.00296 -0.00022 -0.00147 O12 0.01339 0.01033 0.02257 0.00556 0.00155 -0.00352 O13 0.03069 0.02705 0.02205 0.01370 0.01171 0.00616