data_global
_chemical_name_mineral 'Datolite'
loop_
_publ_author_name
'Foit F F'
'Phillips M W'
'Gibbs G V'
_journal_name_full 'American Mineralogist'
_journal_volume 58
_journal_year 1973
_journal_page_first 909
_journal_page_last 914
_publ_section_title
;
 A refinement of the crystal structure of datolite, CaBSiO4(OH)
;
_database_code_amcsd 387
_chemical_formula_sum 'Ca Si B O5 H'
_cell_length_a 4.832
_cell_length_b 7.608
_cell_length_c 9.636
_cell_angle_alpha 90.0
_cell_angle_beta 90.4
_cell_angle_gamma 90.0
_cell_volume 354.229
_exptl_crystal_density_diffrn  3.0
_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
Ca   0.99176  0.10618  0.33611
Si   0.46882  0.26626  0.0844
B   0.5683  0.4107  0.3415
O1   0.2401  0.4008  0.0376
O2   0.6694  0.301  0.4575
O3   0.6755  0.3346  0.2104
O4   0.3152  0.0876  0.146
O5   0.2588  0.4137  0.3363
H   0.2  0.444  0.405
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   0.00393  0.00487  0.00409  -0.00043  0.00045  -0.00026
Si   0.00293  0.00299  0.00273  0.00061  0.00021  -0.00026
B   0.00335  0.00434  0.00503  -0.00015  0.00045  0.00093
O1   0.00723  0.00815  0.00734  0.00201  -0.00031  -7e-05
O2   0.00577  0.00783  0.00503  0.00134  0.00047  0.00141
O3   0.005  0.00833  0.00433  0.0011  -0.00019  -0.00186
O4   0.00712  0.00402  0.0088  0.00011  0.00262  0.0003
O5   0.00458  0.00874  0.00734  0.00162  0.00083  0.00015
H   0.00988  0.00988  0.00988  0.0  7e-05  0.0