#------------------------------------------------------------------------------
#$Date: 2023-05-18 09:14:51 +0200 (Thu 18 de May de 2023) $
#$Revision: 283850 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/66/9006646.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_9006646
loop_
_publ_author_name
'Knight, K. S.'
'Stretton, I. C.'
'Schofield, P. F.'
_publ_section_title
;
 Temperature evolution between 50 K and 320 K of the
 thermal expansion tensor of gypsum derived from neutron powder
 diffraction data
 Sample: T = 320 K
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              477
_journal_page_last               483
_journal_paper_doi               10.1007/s002690050210
_journal_volume                  26
_journal_year                    1999
_chemical_formula_sum            'Ca D4 O6 S'
_chemical_name_mineral           'Gypsum (deuterated)'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 118.494
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.6769
_cell_length_b                   15.2074
_cell_length_c                   6.5277
_cell_volume                     495.279
_diffrn_ambient_temperature      320
_exptl_crystal_density_diffrn    2.363
_cod_original_formula_sum        'Ca S O6 D4'
_cod_database_code               9006646
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,1/2+z
-x,y,1/2-z
1/2-x,1/2+y,-z
1/2+x,-y,z
+x,1/2-y,1/2+z
1/2-x,-y,1/2-z
-x,1/2-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_type_symbol
_atom_site_attached_hydrogens
Ca 0.50000 0.07860 0.25000 Ca 0
S 0.00000 0.07870 0.75000 S 0
O1 -0.03840 0.13260 0.55120 O 0
O2 0.24290 0.02150 0.83470 O 0
Ow 0.37840 0.18250 0.45540 O 0
D1 0.25040 0.16150 0.50090 D 0
D2 0.40220 0.24350 0.49000 D 0
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.8.0
Id: cif_guess_AMCSD_atom_types 9581 2023-05-17 12:35:41Z saulius
;
2023-05-18T08:41:55+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
