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 = 160 K
;
_database_code_amcsd 0017709
_chemical_compound_source 'Valmozzola, Parma, Italy'
_chemical_formula_sum 'Ca B Si O5 H'
_cell_length_a 4.8303
_cell_length_b 7.6011
_cell_length_c 9.6292
_cell_angle_alpha 90
_cell_angle_beta 90.180
_cell_angle_gamma 90
_cell_volume 353.540
_exptl_crystal_density_diffrn      3.006
_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   0.00823   0.60628   0.16398   0.00410
B   0.56915   0.08918  -0.15908   0.00390
Si   0.46953   0.26652   0.08426   0.00300
O1   0.24119   0.40174   0.03721   0.00500
O2   0.67100   0.19902  -0.04245   0.00450
O3   0.67631   0.33466   0.21064   0.00440
O4   0.31466   0.08819   0.14591   0.00470
O5   0.25889   0.08670  -0.16354   0.00500
H   0.21200   0.05220  -0.08680   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 0.00430 0.00440 0.00360 0.00020 0.00040 0.00000
B 0.00410 0.00410 0.00350 -0.00020 0.00030 0.00020
Si 0.00350 0.00320 0.00240 0.00020 0.00020 -0.00010
O1 0.00530 0.00520 0.00460 0.00120 0.00000 -0.00040
O2 0.00480 0.00510 0.00360 -0.00050 0.00040 -0.00110
O3 0.00460 0.00560 0.00290 0.00010 0.00020 -0.00110
O4 0.00520 0.00310 0.00590 0.00010 0.00160 0.00060
O5 0.00360 0.00690 0.00440 -0.00060 0.00010 0.00090