#------------------------------------------------------------------------------
#$Date: 2024-04-18 18:56:43 +0300 (Thu, 18 Apr 2024) $
#$Revision: 291269 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/03/9000378.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# 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_9000378
loop_
_publ_author_name
'Foit, F. F.'
'Phillips, M. W.'
'Gibbs, G. V.'
_publ_section_title
;
 A refinement of the crystal structure of datolite, CaBSiO4(OH)
;
_journal_name_full               'American Mineralogist'
_journal_page_first              909
_journal_page_last               914
_journal_volume                  58
_journal_year                    1973
_chemical_formula_sum            'B Ca H O5 Si'
_chemical_name_mineral           Datolite
_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                 90.40
_cell_angle_gamma                90
_cell_length_a                   4.832
_cell_length_b                   7.608
_cell_length_c                   9.636
_cell_formula_units_Z            4
_cell_volume                     354.229
_database_code_amcsd             0000387
_exptl_crystal_density_diffrn    3.000
_cod_original_formula_sum        'Ca Si B O5 H'
_cod_database_code               9000378
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_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 -0.00007
O2 0.00577 0.00783 0.00503 0.00134 0.00047 0.00141
O3 0.00500 0.00833 0.00433 0.00110 -0.00019 -0.00186
O4 0.00712 0.00402 0.00880 0.00011 0.00262 0.00030
O5 0.00458 0.00874 0.00734 0.00162 0.00083 0.00015
H 0.00988 0.00988 0.00988 0.00000 0.00007 0.00000
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 0.08440
B 0.56830 0.41070 0.34150
O1 0.24010 0.40080 0.03760
O2 0.66940 0.30100 0.45750
O3 0.67550 0.33460 0.21040
O4 0.31520 0.08760 0.14600
O5 0.25880 0.41370 0.33630
H 0.20000 0.44400 0.40500
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0000387
