data_global
_chemical_name_mineral 'Datolite'
loop_
_publ_author_name
'Pavlov P V'
'Belov N V'
_journal_name_full 'Soviet Physics Crystallography'
_journal_volume 4 
_journal_year 1959
_journal_page_first 300
_journal_page_last 314
_publ_section_title
;
 The structures of herderite, datolite and gadolinite determined by direct
 methods
;
_database_code_amcsd 0015536
_chemical_compound_source 'origin of crystal not given'
_chemical_formula_sum 'Ca B Si O5 H'
_cell_length_a 9.62
_cell_length_b 7.60
_cell_length_c 4.84
_cell_angle_alpha 90
_cell_angle_beta 90.
_cell_angle_gamma 90
_cell_volume 353.862
_exptl_crystal_density_diffrn      3.003
_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
Ca   0.33900   0.10800   0.99000
B   0.34000   0.41000   0.57600
Si   0.08600   0.26200   0.47100
O1   0.04000   0.39500   0.24200
O2   0.46000   0.30400   0.67100
O3   0.21000   0.32700   0.67600
O4   0.14200   0.09200   0.32000
O-H5   0.33600   0.41500   0.25800