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 = 220 K
;
_database_code_amcsd 0017707
_chemical_compound_source 'Valmozzola, Parma, Italy'
_chemical_formula_sum 'Ca B Si O5 H'
_cell_length_a 4.8325
_cell_length_b 7.6041
_cell_length_c 9.6300
_cell_angle_alpha 90
_cell_angle_beta 90.184
_cell_angle_gamma 90
_cell_volume 353.870
_exptl_crystal_density_diffrn      3.003
_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   0.00828   0.60625   0.16393   0.00500
B   0.56882   0.08946  -0.15909   0.00440
Si   0.46932   0.26637   0.08433   0.00350
O1   0.24116   0.40145   0.03713   0.00600
O2   0.67052   0.19898  -0.04243   0.00530
O3   0.67577   0.33471   0.21049   0.00500
O4   0.31490   0.08820   0.14588   0.00570
O5   0.25916   0.08658  -0.16354   0.00590
H   0.20700   0.04920  -0.09730   0.02500
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 0.00520 0.00550 0.00430 0.00040 0.00060 0.00000
B 0.00490 0.00500 0.00340 0.00010 0.00060 0.00030
Si 0.00420 0.00360 0.00250 0.00030 0.00030 -0.00020
O1 0.00630 0.00630 0.00550 0.00170 -0.00030 -0.00020
O2 0.00570 0.00620 0.00390 -0.00080 0.00080 -0.00100
O3 0.00510 0.00680 0.00310 0.00040 0.00040 -0.00110
O4 0.00610 0.00410 0.00690 0.00020 0.00220 0.00080
O5 0.00460 0.00830 0.00490 -0.00070 0.00050 0.00120