data_global _chemical_name_mineral 'Hydroboracite' loop_ _publ_author_name 'Sabelli C' 'Stoppioni A' _journal_name_full 'The Canadian Mineralogist' _journal_volume 16 _journal_year 1978 _journal_page_first 75 _journal_page_last 80 _publ_section_title ; Refinement of the crystal structure of hydroboracite ; _database_code_amcsd 0005149 _chemical_formula_sum 'Mg Ca O17 B6 H12' _cell_length_a 11.769 _cell_length_b 6.684 _cell_length_c 8.235 _cell_angle_alpha 90 _cell_angle_beta 102.59 _cell_angle_gamma 90 _cell_volume 632.222 _exptl_crystal_density_diffrn 2.171 _symmetry_space_group_name_H-M 'P 1 2/c 1' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,-y,1/2+z' '-x,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 Mg 0.00000 0.00000 0.00000 0.00950 Ca 0.50000 0.47388 0.25000 0.00659 OW1 0.00000 0.12380 0.25000 0.01279 OW2 0.05040 0.27720 0.59660 0.01735 O-h3 0.16670 0.90610 0.53590 0.01254 O4 0.19100 0.34190 0.24680 0.01013 O5 0.17580 0.55150 0.46780 0.01127 O6 0.34870 0.72990 0.60520 0.01013 O7 0.32660 0.61140 0.32090 0.01102 O-h8 0.35440 0.96720 0.39360 0.01469 O-h9 0.50930 0.71600 0.47170 0.01229 B1 0.22510 0.71250 0.59120 0.00836 B2 0.38480 0.76140 0.44800 0.00874 B3 0.23250 0.50390 0.34360 0.00798 H1 0.06400 0.19700 0.24900 0.05699 H2 0.09200 0.37000 0.55400 0.05699 H3 -0.02500 0.33500 0.57500 0.05699 H4 0.23000 0.92700 0.48900 0.05699 H5 0.35300 0.06900 0.29800 0.05699 H6 0.44600 0.17900 0.48300 0.05699 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 0.00822 0.00822 0.01253 -0.00241 0.00290 -0.00044 Ca 0.00521 0.00813 0.00733 0.00000 0.00299 0.00000 OW1 0.01176 0.01369 0.01437 0.00000 0.00566 0.00000 OW2 0.01497 0.01401 0.02454 0.00191 0.00758 0.00218 O-h3 0.01029 0.01322 0.01577 -0.00292 0.00617 -0.00574 O4 0.01089 0.01161 0.00972 -0.00288 0.00613 -0.00131 O5 0.00996 0.01365 0.01149 0.00268 0.00542 0.00365 O6 0.00902 0.01224 0.00975 -0.00074 0.00341 0.00041 O7 0.00936 0.01290 0.01198 -0.00253 0.00528 -0.00297 O-h8 0.01751 0.01209 0.01417 -0.00082 0.00313 0.00395 O-h9 0.00962 0.01186 0.01623 -0.00280 0.00449 -0.00337 B1 0.00876 0.00923 0.00710 -0.00093 0.00168 0.00011 B2 0.00802 0.00899 0.00975 -0.00047 0.00327 -0.00041 B3 0.00742 0.00991 0.00671 0.00210 0.00192 0.00193