#------------------------------------------------------------------------------
#$Date: 2017-10-06 18:24:22 +0200 (vie 06 de oct de 2017) $
#$Revision: 201816 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/60/9016070.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_9016070
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
 Note: T = 100 K
;
_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        'Valmozzola, Parma, 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                 90.180
_cell_angle_gamma                90
_cell_length_a                   4.8284
_cell_length_b                   7.5995
_cell_length_c                   9.6310
_cell_volume                     353.393
_database_code_amcsd             0017711
_exptl_crystal_density_diffrn    3.007
_cod_original_formula_sum        'Ca B Si O5 H'
_cod_database_code               9016070
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 0.00330 0.00350 0.00260 0.00020 0.00020 0.00000
B 0.00360 0.00330 0.00300 -0.00010 -0.00010 0.00010
Si 0.00280 0.00250 0.00180 0.00020 0.00020 -0.00010
O1 0.00410 0.00440 0.00390 0.00080 -0.00040 -0.00010
O2 0.00410 0.00410 0.00280 -0.00040 0.00060 -0.00090
O3 0.00370 0.00470 0.00220 0.00010 0.00040 -0.00080
O4 0.00420 0.00290 0.00450 0.00020 0.00100 0.00040
O5 0.00320 0.00570 0.00360 -0.00060 0.00040 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 0.00814 0.60632 0.16403 0.00310
B 0.56934 0.08914 -0.15888 0.00330
Si 0.46979 0.26666 0.08422 0.00240
O1 0.24114 0.40207 0.03707 0.00410
O2 0.67150 0.19890 -0.04237 0.00370
O3 0.67669 0.33469 0.21060 0.00350
O4 0.31451 0.08842 0.14588 0.00390
O5 0.25872 0.08669 -0.16351 0.00420
H 0.20800 0.05110 -0.08740 0.02900
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0017711
