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 = 250 K
;
_database_code_amcsd 0017706
_chemical_compound_source 'Valmozzola, Parma, Italy'
_chemical_formula_sum 'Ca B Si O5 H'
_cell_length_a 4.8330
_cell_length_b 7.6074
_cell_length_c 9.6310
_cell_angle_alpha 90
_cell_angle_beta 90.175
_cell_angle_gamma 90
_cell_volume 354.097
_exptl_crystal_density_diffrn      3.001
_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   0.00835   0.60620   0.16389   0.00560
B   0.56831   0.08931  -0.15912   0.00470
Si   0.46911   0.26634   0.08435   0.00380
O1   0.24073   0.40130   0.03729   0.00650
O2   0.67008   0.19905  -0.04246   0.00580
O3   0.67541   0.33463   0.21049   0.00560
O4   0.31504   0.08798   0.14594   0.00620
O5   0.25889   0.08654  -0.16348   0.00650
H   0.20700   0.05000  -0.09200   0.03500
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 0.00600 0.00610 0.00470 0.00040 0.00050 0.00010
B 0.00530 0.00530 0.00360 0.00040 0.00040 0.00010
Si 0.00470 0.00380 0.00290 0.00030 0.00020 -0.00010
O1 0.00700 0.00660 0.00600 0.00190 -0.00060 -0.00030
O2 0.00640 0.00660 0.00430 -0.00100 0.00070 -0.00170
O3 0.00590 0.00760 0.00320 0.00030 0.00070 -0.00130
O4 0.00710 0.00450 0.00700 0.00020 0.00250 0.00080
O5 0.00480 0.00910 0.00550 -0.00100 0.00060 0.00100