data_global _chemical_name_mineral 'Szaibelyite' loop_ _publ_author_name 'Takeuchi Y' 'Kudoh Y' _journal_name_full 'American Mineralogist' _journal_volume 60 _journal_year 1975 _journal_page_first 273 _journal_page_last 279 _publ_section_title ; Szaibelyite, Mq2(OH)[B2O4(OH)]: Crystal structure, pseudosymmetry, and polymorphism ; _database_code_amcsd 453 _chemical_formula_sum 'Mg B O3 H' _cell_length_a 12.577 _cell_length_b 10.393 _cell_length_c 3.139 _cell_angle_alpha 90.0 _cell_angle_beta 95.9 _cell_angle_gamma 90.0 _cell_volume 408.134 _exptl_crystal_density_diffrn 2.738 _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 Mg1 0.5047 0.1372 0.2348 Mg2 0.4129 0.4208 0.7104 B1 0.1372 0.168 0.7598 B2 0.3072 0.0472 0.6253 O1 0.0762 0.0616 0.7804 O2 0.1012 0.2908 0.775 O3 0.2476 0.1548 0.7208 O-h4 0.2481 0.4485 0.6078 O5 0.4134 0.0434 0.7155 O-h6 0.4084 0.2953 0.2059 H1 0.21 0.39 0.66 H2 0.33 0.28 0.1 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 0.01269 0.00711 0.01062 0.00066 0.00554 0.00033 Mg2 0.01665 0.0104 0.01467 0.00132 0.00475 -0.0023 B1 0.0222 0.0104 0.01892 -0.00659 0.00574 0.00164 B2 0.02379 0.01259 0.01837 -0.00329 0.00653 0.0023 O1 0.02062 0.01259 0.01492 0.00132 0.00475 0.00247 O2 0.02299 0.01204 0.01872 -0.00132 0.00515 0.00016 O3 0.02458 0.01642 0.02223 0.0 0.00317 -0.00296 O-h4 0.02696 0.01368 0.01872 0.0 0.00376 0.00707 O5 0.02141 0.01149 0.14817 -0.00132 0.00297 0.00016 O-h6 0.02141 0.01094 0.01748 -0.00263 0.00396 0.00099