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 0017704
_chemical_compound_source 'Arendal, Norway'
_chemical_formula_sum 'Ca B Si O5 H'
_cell_length_a 4.8356
_cell_length_b 7.6114
_cell_length_c 9.6341
_cell_angle_alpha 90
_cell_angle_beta 90.158
_cell_angle_gamma 90
_cell_volume 354.588
_exptl_crystal_density_diffrn      2.997
_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   0.00832   0.60617   0.16393   0.00640
B   0.56794   0.08929  -0.15911   0.00510
Si   0.46891   0.26615   0.08439   0.00440
O1   0.24076   0.40091   0.03742   0.00780
O2   0.67004   0.19900  -0.04251   0.00630
O3   0.67495   0.33449   0.21045   0.00620
O4   0.31495   0.08789   0.14598   0.00710
O5   0.25883   0.08650  -0.16350   0.00740
H   0.21300   0.04700  -0.09300   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 0.00640 0.00730 0.00560 0.00050 0.00030 0.00000
B 0.00550 0.00560 0.00420 -0.00020 0.00030 0.00040
Si 0.00500 0.00470 0.00340 0.00040 -0.00020 -0.00030
O1 0.00840 0.00800 0.00690 0.00260 -0.00100 -0.00030
O2 0.00660 0.00730 0.00500 -0.00150 0.00070 -0.00190
O3 0.00620 0.00830 0.00390 -0.00010 -0.00010 -0.00170
O4 0.00750 0.00530 0.00840 0.00040 0.00230 0.00070
O5 0.00540 0.01040 0.00650 -0.00070 0.00020 0.00080