data_global
_chemical_name_mineral 'Datolite'
loop_
_publ_author_name
'Ivanov Y V'
'Belokoneva E L'
_journal_name_full 'Acta Crystallographica, Section B'
_journal_volume 63 
_journal_year 2007
_journal_page_first 49
_journal_page_last 55
_publ_section_title
;
 Multipole refinement and electron density analysis in natural borosilicate
 datolite using X-ray diffraction data
;
_database_code_amcsd 0009947
_chemical_compound_source 'datolite-hedenbergite scarn deposit, Tetyche, Sikhote-Alin mountains'
_chemical_formula_sum 'Ca B Si O5 H'
_cell_length_a 9.646
_cell_length_b 7.620
_cell_length_c 4.839
_cell_angle_alpha 90
_cell_angle_beta 90.14
_cell_angle_gamma 90
_cell_volume 355.678
_exptl_crystal_density_diffrn      2.988
_symmetry_space_group_name_H-M 'P 1 21/a 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2-y,z'
  '1/2-x,1/2+y,-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   0.33610   0.10613   0.99161   0.00639
B   0.34077   0.41057   0.56786   0.00540
Si   0.08438   0.26617   0.46891   0.00425
O1   0.03739   0.40109   0.24048   0.00740
O2   0.45730   0.30115   0.67017   0.00630
O3   0.21047   0.33474   0.67514   0.00630
O4   0.14598   0.08787   0.31499   0.00700
O5   0.33680   0.41344   0.25851   0.00730
H   0.58400   0.55200   0.82900   0.03600
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 0.00589 0.00680 0.00647 -0.00007 0.00041 -0.00047
B 0.00482 0.00566 0.00583 -0.00014 0.00031 -0.00006
Si 0.00371 0.00411 0.00492 -0.00028 0.00006 0.00032
O1 0.00735 0.00702 0.00792 -0.00029 -0.00136 0.00287
O2 0.00488 0.00751 0.00637 0.00201 0.00101 0.00095
O3 0.00451 0.00832 0.00601 -0.00182 -0.00005 0.00027
O4 0.00888 0.00427 0.00798 0.00083 0.00233 0.00022
O5 0.00700 0.00978 0.00509 -0.00055 0.00020 0.00063