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 Note: T = 130 K ; _database_code_amcsd 0017710 _chemical_compound_source 'Valmozzola, Parma, Italy' _chemical_formula_sum 'Ca B Si O5 H' _cell_length_a 4.8298 _cell_length_b 7.6002 _cell_length_c 9.6321 _cell_angle_alpha 90 _cell_angle_beta 90.183 _cell_angle_gamma 90 _cell_volume 353.568 _exptl_crystal_density_diffrn 3.005 _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 0.00821 0.60628 0.16398 0.00350 B 0.56930 0.08934 -0.15908 0.00350 Si 0.46966 0.26660 0.08426 0.00260 O1 0.24102 0.40192 0.03711 0.00430 O2 0.67129 0.19890 -0.04238 0.00400 O3 0.67642 0.33458 0.21062 0.00380 O4 0.31455 0.08837 0.14577 0.00420 O5 0.25886 0.08678 -0.16344 0.00460 H 0.20300 0.05140 -0.08830 0.02500 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 0.00370 0.00390 0.00300 0.00020 0.00030 0.00010 B 0.00360 0.00410 0.00290 -0.00010 0.00020 0.00000 Si 0.00300 0.00270 0.00210 0.00010 0.00020 -0.00010 O1 0.00450 0.00420 0.00430 0.00110 -0.00040 -0.00020 O2 0.00430 0.00450 0.00320 -0.00020 0.00050 -0.00090 O3 0.00420 0.00480 0.00250 0.00010 0.00030 -0.00090 O4 0.00460 0.00310 0.00480 0.00010 0.00130 0.00040 O5 0.00330 0.00630 0.00410 -0.00050 0.00070 0.00090