data_global
_chemical_name_mineral 'Datolite'
loop_
_publ_author_name
'Perchiazzi N'
'Gualtieri A F'
'Merlino S'
'Kampf A R'
_journal_name_full 'American Mineralogist'
_journal_volume 89 
_journal_year 2004
_journal_page_first 767
_journal_page_last 776
_publ_section_title
;
 The atomic structure of bakerite and its relationship to datolite
 Sample: #45837, single crystal data
;
_database_code_amcsd 0003540
_chemical_formula_sum 'Ca Si B O5 H'
_cell_length_a 4.850
_cell_length_b 7.627
_cell_length_c 9.659
_cell_angle_alpha 90
_cell_angle_beta 90.255
_cell_angle_gamma 90
_cell_volume 357.292
_exptl_crystal_density_diffrn      2.974
_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   0.99160   0.10660   0.33570   0.01200
Si   0.46920   0.26570   0.08460   0.01100
B   0.56920   0.41070   0.34170   0.01000
O1   0.24300   0.40110   0.03740   0.01300
O2   0.67070   0.30060   0.45810   0.01100
O3   0.67550   0.33350   0.21070   0.01200
O4   0.31480   0.08770   0.14620   0.01100
O5   0.25870   0.41300   0.33560   0.01200
H   0.23400   0.45500   0.40100   0.02000
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 0.01100 0.01200 0.01300 0.00000 0.00100 0.00000
Si 0.01100 0.01100 0.01100 0.00000 0.00100 -0.00100
B 0.00800 0.01100 0.01200 0.00100 -0.00100 -0.00200
O1 0.01300 0.01300 0.01400 0.00200 -0.00100 -0.00100
O2 0.00800 0.01400 0.01300 0.00100 0.00000 0.00100
O3 0.01000 0.01400 0.01200 0.00000 -0.00100 -0.00100
O4 0.01000 0.01000 0.01500 -0.00100 0.00300 0.00100
O5 0.01000 0.01500 0.01200 0.00200 0.00100 -0.00200