data_global _chemical_name_mineral 'Datolite' loop_ _publ_author_name 'Rinaldi R' 'Gatta G D' 'Angel R J' _journal_name_full 'American Mineralogist' _journal_volume 95 _journal_year 2010 _journal_page_first 1413 _journal_page_last 1421 _publ_section_title ; Crystal chemistry and low-temperature behavior of datolite: a single-crystal X-ray diffraction study ; _database_code_amcsd 0017702 _chemical_compound_source 'Sasso Puzzino, Modena, Italy' _chemical_formula_sum 'Ca B Si O5 H' _cell_length_a 4.8336 _cell_length_b 7.6076 _cell_length_c 9.6298 _cell_angle_alpha 90 _cell_angle_beta 90.165 _cell_angle_gamma 90 _cell_volume 354.106 _exptl_crystal_density_diffrn 3.001 _symmetry_space_group_name_H-M 'P 1 21/c 1' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2-y,1/2+z' '-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 Ca 0.00828 0.60620 0.16386 0.00620 B 0.56860 0.08940 -0.15918 0.00530 Si 0.46889 0.26612 0.08436 0.00410 O1 0.24000 0.40078 0.03753 0.00710 O2 0.66970 0.19901 -0.04245 0.00600 O3 0.67540 0.33464 0.21044 0.00600 O4 0.31530 0.08795 0.14589 0.00710 O5 0.25860 0.08613 -0.16341 0.00730 H 0.20500 0.05100 -0.09400 0.03700 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 Ca 0.00580 0.00660 0.00620 0.00050 0.00000 -0.00010 B 0.00470 0.00560 0.00570 0.00020 -0.00040 0.00020 Si 0.00400 0.00400 0.00420 0.00050 -0.00040 -0.00040 O1 0.00690 0.00700 0.00750 0.00310 -0.00130 0.00010 O2 0.00560 0.00710 0.00540 -0.00100 0.00040 -0.00220 O3 0.00540 0.00790 0.00470 0.00020 -0.00050 -0.00220 O4 0.00690 0.00390 0.01040 -0.00020 0.00210 0.00100 O5 0.00470 0.00970 0.00740 -0.00100 0.00020 0.00060