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 0017700 _chemical_compound_source 'Boccassuolo, Modena, Italy' _chemical_formula_sum 'Ca B Si O5 H' _cell_length_a 4.8332 _cell_length_b 7.6082 _cell_length_c 9.6342 _cell_angle_alpha 90 _cell_angle_beta 90.147 _cell_angle_gamma 90 _cell_volume 354.267 _exptl_crystal_density_diffrn 2.999 _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 0.00835 0.60619 0.16389 0.00670 B 0.56850 0.08941 -0.15925 0.00560 Si 0.46894 0.26609 0.08439 0.00450 O1 0.24029 0.40110 0.03750 0.00790 O2 0.67035 0.19913 -0.04276 0.00670 O3 0.67535 0.33466 0.21047 0.00660 O4 0.31490 0.08794 0.14605 0.00720 O5 0.25877 0.08655 -0.16350 0.00770 H 0.21600 0.03700 -0.09600 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 Ca 0.00730 0.00790 0.00490 0.00050 -0.00020 0.00010 B 0.00670 0.00650 0.00350 0.00060 -0.00030 0.00030 Si 0.00570 0.00500 0.00270 0.00060 -0.00070 -0.00030 O1 0.00830 0.00870 0.00660 0.00290 -0.00200 -0.00040 O2 0.00750 0.00860 0.00400 -0.00120 0.00070 -0.00190 O3 0.00730 0.00960 0.00290 0.00000 -0.00070 -0.00170 O4 0.00820 0.00550 0.00800 0.00040 0.00160 0.00080 O5 0.00630 0.01060 0.00620 -0.00110 -0.00030 0.00080