#------------------------------------------------------------------------------
#$Date: 2024-05-23 11:45:01 +0200 (Thu 23 de May de 2024) $
#$Revision: 292002 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/51/9015115.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_9015115
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        'Boccassuolo, Modena, 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                 90.147
_cell_angle_gamma                90
_cell_length_a                   4.8332
_cell_length_b                   7.6082
_cell_length_c                   9.6342
_cell_formula_units_Z            4
_cell_volume                     354.267
_database_code_amcsd             0017700
_exptl_crystal_density_diffrn    2.999
_cod_original_formula_sum        'Ca B Si O5 H'
_cod_database_code               9015115
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 0.00730 0.00790 0.00490 0.00050 -0.00020 0.00010
B 0.00670 0.00650 0.00350 0.00060 -0.00030 0.00030
Si 0.00570 0.00500 0.00270 0.00060 -0.00070 -0.00030
O1 0.00830 0.00870 0.00660 0.00290 -0.00200 -0.00040
O2 0.00750 0.00860 0.00400 -0.00120 0.00070 -0.00190
O3 0.00730 0.00960 0.00290 0.00000 -0.00070 -0.00170
O4 0.00820 0.00550 0.00800 0.00040 0.00160 0.00080
O5 0.00630 0.01060 0.00620 -0.00110 -0.00030 0.00080
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 0.60619 0.16389 0.00670
B 0.56850 0.08941 -0.15925 0.00560
Si 0.46894 0.26609 0.08439 0.00450
O1 0.24029 0.40110 0.03750 0.00790
O2 0.67035 0.19913 -0.04276 0.00670
O3 0.67535 0.33466 0.21047 0.00660
O4 0.31490 0.08794 0.14605 0.00720
O5 0.25877 0.08655 -0.16350 0.00770
H 0.21600 0.03700 -0.09600 0.02800
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0017700
