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 0017699 _chemical_compound_source 'Valmozzola, Parma, Italy' _chemical_formula_sum 'Ca B Si O5 H' _cell_length_a 4.8354 _cell_length_b 7.6082 _cell_length_c 9.6335 _cell_angle_alpha 90 _cell_angle_beta 90.158 _cell_angle_gamma 90 _cell_volume 354.403 _exptl_crystal_density_diffrn 2.998 _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 0.00832 0.60617 0.16388 0.00640 B 0.56839 0.08950 -0.15909 0.00510 Si 0.46883 0.26615 0.08438 0.00430 O1 0.24051 0.40104 0.03745 0.00740 O2 0.66987 0.19903 -0.04273 0.00630 O3 0.67508 0.33472 0.21044 0.00620 O4 0.31509 0.08787 0.14600 0.00700 O5 0.25854 0.08652 -0.16342 0.00740 H 0.20700 0.05230 -0.08790 0.02900 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 0.00680 0.00710 0.00550 0.00050 0.00040 0.00000 B 0.00530 0.00590 0.00420 0.00020 0.00070 0.00030 Si 0.00520 0.00420 0.00340 0.00030 0.00000 -0.00020 O1 0.00830 0.00710 0.00680 0.00240 -0.00080 -0.00010 O2 0.00710 0.00700 0.00490 -0.00100 0.00090 -0.00190 O3 0.00640 0.00840 0.00390 0.00030 0.00030 -0.00160 O4 0.00800 0.00430 0.00860 0.00030 0.00240 0.00080 O5 0.00550 0.01030 0.00630 -0.00070 0.00040 0.00090