data_global _chemical_name_mineral 'Preobrazhenskite' loop_ _publ_author_name 'Burns P C' 'Hawthorne F C' _journal_name_full 'The Canadian Mineralogist' _journal_volume 32 _journal_year 1994 _journal_page_first 387 _journal_page_last 396 _publ_section_title ; Structure and hydrogen bonding in preobrazhenskite, a complex heteropolyhedral borate ; _database_code_amcsd 0005367 _chemical_formula_sum 'Mg3 B11 H9 O24' _cell_length_a 16.291 _cell_length_b 9.181 _cell_length_c 10.571 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1581.080 _exptl_crystal_density_diffrn 2.457 _symmetry_space_group_name_H-M 'P b c n' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,-y,1/2+z' '-x,y,1/2-z' '1/2-x,1/2+y,z' '1/2+x,1/2-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 Mg1 0.00000 0.42830 0.25000 ? Mg2 0.16602 0.06238 0.41426 ? B1 0.00000 0.13880 0.25000 ? B2 0.08880 0.18520 0.06960 ? B3 0.10380 0.95910 0.19760 ? B4 0.10120 0.70220 0.12000 ? B5 0.21220 0.77850 0.26140 ? B6 0.17210 0.35570 0.40960 ? H3 0.12600 0.35100 -0.02700 0.01500 H6 0.00000 0.82500 0.25000 0.01500 H7 0.00900 0.60900 0.06500 0.01500 H11 0.23000 0.43400 0.54500 0.01500 H12 0.13600 0.48800 0.29900 0.01500 O1 0.06782 0.04930 0.29430 ? O2 0.03051 0.23890 0.14970 ? O-h3 0.12360 0.26780 -0.02310 ? O4 0.11387 0.04200 0.07580 ? O5 0.18564 0.92020 0.24930 ? O-h6 0.05602 0.82690 0.17290 ? O-h7 0.04590 0.57440 0.11710 ? O8 0.13128 0.74320 -0.00410 ? O9 0.17179 0.66600 0.20320 ? O10 0.28184 0.74890 0.32810 ? O-h11 0.27252 0.96090 0.47450 ? O-h12 0.38678 0.93960 0.33450 ? 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 0.00560 0.00550 0.00780 0.00000 0.00030 0.00000 Mg2 0.00600 0.00550 0.00620 0.00040 0.00000 -0.00010 B1 0.00730 0.00630 0.00640 0.00000 0.00110 0.00000 B2 0.00920 0.00720 0.00860 -0.00090 0.00080 0.00070 B3 0.00600 0.00760 0.00650 0.00010 -0.00070 0.00020 B4 0.00740 0.00420 0.00580 -0.00020 0.00000 -0.00050 B5 0.00830 0.00710 0.00550 0.00000 0.00070 0.00010 B6 0.00790 0.00650 0.00730 -0.00070 0.00210 -0.00020 O1 0.00670 0.00740 0.00610 0.00110 -0.00040 -0.00070 O2 0.00910 0.00610 0.00960 0.00000 0.00210 0.00170 O-h3 0.03070 0.01050 0.02230 0.00240 0.01600 0.00570 O4 0.01000 0.00740 0.00740 0.00170 0.00280 0.00110 O5 0.00710 0.00670 0.01180 0.00070 -0.00220 -0.00150 O-h6 0.00650 0.00580 0.00860 -0.00050 0.00190 -0.00100 O-h7 0.01080 0.00890 0.00960 -0.00350 -0.00320 0.00190 O8 0.00790 0.00650 0.00620 0.00070 0.00210 0.00050 O9 0.00790 0.00660 0.00860 0.00090 -0.00260 0.00110 O10 0.00850 0.00760 0.01100 0.00060 -0.00320 -0.00170 O-h11 0.01050 0.01020 0.00790 0.00410 0.00150 0.00150 O-h12 0.00870 0.00950 0.01220 0.00140 0.00120 0.00530