#------------------------------------------------------------------------------
#$Date: 2024-05-23 12:45:01 +0300 (Thu, 23 May 2024) $
#$Revision: 292002 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/47/9014714.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_9014714
loop_
_publ_author_name
'Rinaldi, R.'
'Gatta, G. D.'
'Angel, R. J.'
_publ_section_title
;
 Crystal chemistry and low-temperature behavior of datolite:
 a single-crystal X-ray diffraction study
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1413
_journal_page_last               1421
_journal_paper_doi               10.2138/am.2010.3536
_journal_volume                  95
_journal_year                    2010
_chemical_compound_source        'Campotrera, Reggio Emilia, Italy'
_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                 90.150
_cell_angle_gamma                90
_cell_length_a                   4.8355
_cell_length_b                   7.6102
_cell_length_c                   9.6317
_cell_formula_units_Z            4
_cell_volume                     354.437
_database_code_amcsd             0017701
_exptl_crystal_density_diffrn    2.998
_cod_original_formula_sum        'Ca B Si O5 H'
_cod_database_code               9014714
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 0.00580 0.00730 0.00580 0.00050 0.00020 0.00000
B 0.00480 0.00580 0.00480 -0.00020 0.00010 -0.00020
Si 0.00430 0.00460 0.00390 0.00030 -0.00020 -0.00020
O1 0.00770 0.00760 0.00770 0.00250 -0.00140 -0.00020
O2 0.00590 0.00770 0.00510 -0.00120 0.00110 -0.00230
O3 0.00550 0.00850 0.00430 0.00000 -0.00030 -0.00180
O4 0.00700 0.00460 0.00940 0.00050 0.00250 0.00070
O5 0.00450 0.01070 0.00660 -0.00060 0.00030 0.00110
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ca 0.00835 0.60622 0.16387 0.00630
B 0.56820 0.08946 -0.15914 0.00510
Si 0.46903 0.26609 0.08442 0.00420
O1 0.24040 0.40095 0.03741 0.00770
O2 0.66992 0.19887 -0.04268 0.00620
O3 0.67513 0.33452 0.21048 0.00610
O4 0.31507 0.08816 0.14600 0.00700
O5 0.25878 0.08650 -0.16356 0.00730
H 0.19900 0.04800 -0.08800 0.02200
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0017701
