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 = 280 K
;
_database_code_amcsd 0017705
_chemical_compound_source 'Valmozzola, Parma, Italy'
_chemical_formula_sum 'Ca B Si O5 H'
_cell_length_a 4.8355
_cell_length_b 7.6085
_cell_length_c 9.6326
_cell_angle_alpha 90
_cell_angle_beta 90.159
_cell_angle_gamma 90
_cell_volume 354.391
_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   0.00833   0.60616   0.16388   0.00620
B   0.56856   0.08933  -0.15914   0.00520
Si   0.46899   0.26620   0.08436   0.00410
O1   0.24063   0.40112   0.03738   0.00720
O2   0.66991   0.19903  -0.04253   0.00610
O3   0.67520   0.33451   0.21047   0.00610
O4   0.31489   0.08791   0.14591   0.00670
O5   0.25889   0.08651  -0.16344   0.00710
H   0.20600   0.04800  -0.09200   0.03000
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 0.00650 0.00680 0.00530 0.00040 0.00060 0.00000
B 0.00590 0.00560 0.00400 0.00020 0.00010 0.00030
Si 0.00490 0.00430 0.00310 0.00030 0.00020 -0.00020
O1 0.00760 0.00730 0.00680 0.00220 -0.00100 -0.00030
O2 0.00660 0.00710 0.00450 -0.00080 0.00100 -0.00180
O3 0.00610 0.00830 0.00380 0.00040 0.00040 -0.00150
O4 0.00740 0.00460 0.00820 0.00040 0.00240 0.00090
O5 0.00540 0.00990 0.00610 -0.00080 0.00060 0.00110
H 0.01200 0.03200 0.04600 0.00600 -0.00500 -0.00300