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 = 190 K
;
_database_code_amcsd 0017708
_chemical_compound_source 'Valmozzola, Parma, Italy'
_chemical_formula_sum 'Ca B Si O5 H'
_cell_length_a 4.8308
_cell_length_b 7.6011
_cell_length_c 9.6290
_cell_angle_alpha 90
_cell_angle_beta 90.176
_cell_angle_gamma 90
_cell_volume 353.569
_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   0.60626   0.16395   0.00450
B   0.56919   0.08924  -0.15927   0.00410
Si   0.46940   0.26645   0.08429   0.00310
O1   0.24095   0.40161   0.03728   0.00540
O2   0.67107   0.19886  -0.04244   0.00480
O3   0.67594   0.33462   0.21057   0.00460
O4   0.31449   0.08821   0.14588   0.00510
O5   0.25875   0.08665  -0.16356   0.00550
H   0.20300   0.05370  -0.09010   0.02400
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 0.00470 0.00490 0.00390 0.00030 0.00030 0.00010
B 0.00440 0.00420 0.00370 0.00010 0.00010 -0.00010
Si 0.00380 0.00320 0.00230 0.00020 0.00010 -0.00020
O1 0.00590 0.00530 0.00490 0.00160 -0.00040 -0.00030
O2 0.00530 0.00550 0.00350 -0.00050 0.00060 -0.00150
O3 0.00510 0.00600 0.00280 0.00000 0.00010 -0.00110
O4 0.00580 0.00370 0.00590 0.00010 0.00180 0.00060
O5 0.00410 0.00760 0.00470 -0.00060 0.00030 0.00090