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 0017701 _chemical_compound_source 'Campotrera, Reggio Emilia, Italy' _chemical_formula_sum 'Ca B Si O5 H' _cell_length_a 4.8355 _cell_length_b 7.6102 _cell_length_c 9.6317 _cell_angle_alpha 90 _cell_angle_beta 90.150 _cell_angle_gamma 90 _cell_volume 354.437 _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 0.00835 0.60622 0.16387 0.00630 B 0.56820 0.08946 -0.15914 0.00510 Si 0.46903 0.26609 0.08442 0.00420 O1 0.24040 0.40095 0.03741 0.00770 O2 0.66992 0.19887 -0.04268 0.00620 O3 0.67513 0.33452 0.21048 0.00610 O4 0.31507 0.08816 0.14600 0.00700 O5 0.25878 0.08650 -0.16356 0.00730 H 0.19900 0.04800 -0.08800 0.02200 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 0.00730 0.00580 0.00050 0.00020 0.00000 B 0.00480 0.00580 0.00480 -0.00020 0.00010 -0.00020 Si 0.00430 0.00460 0.00390 0.00030 -0.00020 -0.00020 O1 0.00770 0.00760 0.00770 0.00250 -0.00140 -0.00020 O2 0.00590 0.00770 0.00510 -0.00120 0.00110 -0.00230 O3 0.00550 0.00850 0.00430 0.00000 -0.00030 -0.00180 O4 0.00700 0.00460 0.00940 0.00050 0.00250 0.00070 O5 0.00450 0.01070 0.00660 -0.00060 0.00030 0.00110