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 = 100 K
;
_database_code_amcsd 0017711
_chemical_compound_source 'Valmozzola, Parma, Italy'
_chemical_formula_sum 'Ca B Si O5 H'
_cell_length_a 4.8284
_cell_length_b 7.5995
_cell_length_c 9.6310
_cell_angle_alpha 90
_cell_angle_beta 90.180
_cell_angle_gamma 90
_cell_volume 353.393
_exptl_crystal_density_diffrn      3.007
_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   0.00814   0.60632   0.16403   0.00310
B   0.56934   0.08914  -0.15888   0.00330
Si   0.46979   0.26666   0.08422   0.00240
O1   0.24114   0.40207   0.03707   0.00410
O2   0.67150   0.19890  -0.04237   0.00370
O3   0.67669   0.33469   0.21060   0.00350
O4   0.31451   0.08842   0.14588   0.00390
O5   0.25872   0.08669  -0.16351   0.00420
H   0.20800   0.05110  -0.08740   0.02900
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 0.00330 0.00350 0.00260 0.00020 0.00020 0.00000
B 0.00360 0.00330 0.00300 -0.00010 -0.00010 0.00010
Si 0.00280 0.00250 0.00180 0.00020 0.00020 -0.00010
O1 0.00410 0.00440 0.00390 0.00080 -0.00040 -0.00010
O2 0.00410 0.00410 0.00280 -0.00040 0.00060 -0.00090
O3 0.00370 0.00470 0.00220 0.00010 0.00040 -0.00080
O4 0.00420 0.00290 0.00450 0.00020 0.00100 0.00040
O5 0.00320 0.00570 0.00360 -0.00060 0.00040 0.00080