data_global _chemical_name_mineral 'Szaibelyite' loop_ _publ_author_name 'Grice J D' _journal_name_full 'The Canadian Mineralogist' _journal_volume 46 _journal_year 2008 _journal_page_first 671 _journal_page_last 677 _publ_section_title ; Szaibelyite: Crystal structure analysis and hydrogen bonding ; _database_code_amcsd 0006191 _chemical_compound_source 'Penobsquis, Kings County, New Brunswick, Canada' _chemical_formula_sum 'Mg B O3 H' _cell_length_a 12.586 _cell_length_b 10.415 _cell_length_c 3.1340 _cell_angle_alpha 90 _cell_angle_beta 95.923 _cell_angle_gamma 90 _cell_volume 408.622 _exptl_crystal_density_diffrn 2.735 _symmetry_space_group_name_H-M 'P 1 21/a 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2-y,z' '1/2-x,1/2+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 0.50433 0.13724 0.23480 0.00791 Mg2 0.41242 0.42083 0.71030 0.00806 B1 0.13788 0.16810 0.75900 0.00790 B2 0.30629 0.04790 0.62120 0.00850 O1 0.07618 0.06199 0.78000 0.00870 O2 0.10053 0.29133 0.77430 0.00890 O3 0.24772 0.15513 0.71850 0.01040 O4 0.24785 0.44956 0.60620 0.01080 O5 0.41400 0.04335 0.71820 0.00860 O6 0.40869 0.29482 0.20740 0.00900 H4 0.19700 0.38700 0.67900 0.04200 H6 0.34800 0.26600 0.15400 0.02800 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 0.00740 0.00710 0.00920 0.00020 0.00060 -1.00000 Mg2 0.00730 0.00780 0.00900 0.00050 0.00070 0.00040 B1 0.00770 0.00830 0.00730 0.00060 0.00070 0.00050 B2 0.00850 0.00780 0.00930 -0.00080 0.00130 0.00120 O1 0.00770 0.00760 0.01080 -4.00000 0.00130 0.00000 O2 0.00840 0.00670 0.01160 0.00050 0.00130 0.00000 O3 0.00700 0.00740 0.01710 -1.00000 0.00270 -0.00150 O4 0.00750 0.00930 0.01520 -0.00040 0.00030 0.00360 O5 0.00650 0.00800 0.01130 0.00070 0.00040 -0.00040 O6 0.00730 0.00820 0.01140 -5.00000 0.00090 0.00000