data_global _chemical_name_mineral 'Inderborite' 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 533 _journal_page_last 539 _publ_section_title ; Structure and hydrogen bonding in inderborite, a heteropolyhedral sheet structure ; _database_code_amcsd 0005383 _chemical_formula_sum 'Mg Ca B6 O22 H22' _cell_length_a 12.137 _cell_length_b 7.433 _cell_length_c 19.234 _cell_angle_alpha 90 _cell_angle_beta 90.29 _cell_angle_gamma 90 _cell_volume 1735.160 _exptl_crystal_density_diffrn 1.927 _symmetry_space_group_name_H-M 'C 1 2/c 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,1/2+z' '1/2+x,1/2-y,1/2+z' '-x,y,1/2-z' '1/2-x,1/2+y,1/2-z' '-x,-y,-z' '1/2-x,1/2-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Mg 0.00000 0.00000 0.00000 ? Ca 0.00000 0.21603 0.25000 ? B1 0.09960 0.95790 0.14969 ? B2 0.40490 0.35130 0.14216 ? B3 0.05530 0.63670 0.16590 ? O1 -0.01566 -0.01470 0.16342 ? O-h2 0.12220 0.00840 0.07619 ? O-h3 0.16100 0.07040 0.19957 ? O4 0.13300 0.76740 0.16103 ? O5 -0.05450 0.66670 0.15821 ? O-h6 0.08620 0.45950 0.17832 ? O-h7 0.29878 0.37760 0.17594 ? O-h8 0.38810 0.36330 0.06469 ? OW9 0.44230 0.74710 0.03743 ? OW10 0.36040 0.82760 0.16832 ? OW11 0.16420 0.45070 0.02170 ? H1 0.19600 -0.02000 0.06400 0.05080 H2 0.21300 0.15800 0.18400 0.05080 H3 0.16380 0.44400 0.17500 0.05080 H4 0.30700 0.42000 0.22240 0.05080 H5 0.36700 0.25000 0.04500 0.05080 H6 0.41100 0.74800 0.08270 0.05080 H7 0.40600 0.84900 0.01800 0.05080 H8 0.28320 0.80600 0.17200 0.05080 H9 0.36900 0.95500 0.16800 0.05080 H10 0.11900 0.39900 0.05600 0.05080 H11 0.23100 0.48500 0.04500 0.05080 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 Mg 0.01490 0.01360 0.01040 -0.00050 -0.00030 0.00150 Ca 0.00960 0.00950 0.01100 0.00000 0.00020 0.00000 B1 0.01110 0.01030 0.01000 -0.00030 0.00060 0.00060 B2 0.00820 0.00930 0.01160 0.00030 0.00020 0.00100 B3 0.01250 0.01120 0.01330 0.00060 0.00020 0.00070 O1 0.00880 0.01010 0.01460 0.00030 0.00040 -0.00180 O-h2 0.01510 0.02590 0.01100 -0.00100 0.00170 0.00320 O-h3 0.01270 0.01110 0.01420 -0.00400 0.00000 -0.00130 O4 0.01010 0.00880 0.02600 0.00140 0.00030 0.00090 O5 0.01050 0.00940 0.02650 0.00040 -0.00140 0.00310 O-h6 0.01190 0.00960 0.03030 0.00150 -0.00040 0.00440 O-h7 0.00890 0.01950 0.01480 0.00020 0.00120 -0.00340 O-h8 0.01800 0.01740 0.01020 -0.00360 -0.00100 -0.00070 OW9 0.04750 0.02280 0.01940 0.01370 0.00630 0.00180 OW10 0.01360 0.01360 0.02500 0.00170 -0.00250 0.00140 OW11 0.03030 0.03050 0.03130 0.00310 -0.00450 0.00270