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 0017703
_chemical_compound_source 'Cinghi, Boccassuolo-Modena, Italy'
_chemical_formula_sum 'Ca B Si O5 H'
_cell_length_a 4.8361
_cell_length_b 7.6155
_cell_length_c 9.6392
_cell_angle_alpha 90
_cell_angle_beta 90.134
_cell_angle_gamma 90
_cell_volume 355.004
_exptl_crystal_density_diffrn      2.993
_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   0.00838   0.60613   0.16386   0.00700
B   0.56850   0.08943  -0.15906   0.00590
Si   0.46897   0.26613   0.08442   0.00480
O1   0.24048   0.40086   0.03762   0.00810
O2   0.67002   0.19910  -0.04259   0.00700
O3   0.67496   0.33448   0.21036   0.00690
O4   0.31472   0.08787   0.14591   0.00770
O5   0.25896   0.08649  -0.16333   0.00790
H   0.21400   0.04800  -0.09400   0.03200
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 0.00710 0.00660 0.00040 0.00040 0.00000
B 0.00670 0.00610 0.00490 0.00000 0.00040 0.00040
Si 0.00570 0.00440 0.00450 0.00030 0.00000 -0.00020
O1 0.00900 0.00750 0.00790 0.00250 -0.00110 -0.00030
O2 0.00740 0.00770 0.00580 -0.00130 0.00120 -0.00210
O3 0.00730 0.00840 0.00510 0.00010 -0.00040 -0.00150
O4 0.00830 0.00490 0.01000 0.00010 0.00240 0.00100
O5 0.00610 0.01020 0.00750 -0.00060 0.00080 0.00090