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#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/2/31/08/2310867.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2310867
loop_
_publ_author_name
'Ito, T.'
'Mori, H.'
_publ_section_title
;
 The crystal structure of datolite
;
_journal_name_full               'Acta Crystallographica (1,1948-23,1967)'
_journal_page_first              24
_journal_page_last               32
_journal_volume                  6
_journal_year                    1953
_chemical_formula_sum            'B Ca H O5 Si'
_chemical_name_systematic        'Ca B (Si O4) (O H)'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.15
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.84
_cell_length_b                   7.6
_cell_length_c                   9.62
_cell_volume                     353.861
_citation_journal_id_ASTM        ACCRA9
_cod_data_source_file            Ito_ACCRA9_1953_181.cif
_cod_data_source_block           H1B1Ca1O5Si1
_cod_original_cell_volume        353.8609
_cod_original_formula_sum        'H1 B1 Ca1 O5 Si1'
_cod_database_code               2310867
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z+1/2
-x,-y,-z
x,-y-1/2,z-1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Ca1 Ca+2 0.99 0.103 0.338 1 0.0
Si1 Si+4 0.475 0.265 0.083 1 0.0
B1 B+3 0.6 0.4 0.34 1 0.0
O2 O-2 0.69 0.3 0.46 1 0.0
O4 O-2 0.32 0.085 0.14 1 0.0
O3 O-2 0.7 0.33 0.21 1 0.0
O1 O-2 0.25 0.395 0.04 1 0.0
O5 O-2 0.275 0.415 0.335 1 0.0
