#------------------------------------------------------------------------------
#$Date: 2023-05-18 15:51:33 +0300 (Thu, 18 May 2023) $
#$Revision: 283866 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/71/9017146.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_9017146
loop_
_publ_author_name
'Gatta, G. D.'
'Halenius, U.'
'Bosi, F.'
'Canadillas-Delgado L'
'Fernandez-Diaz M T'
_publ_section_title
;
 Minerals in cement chemistry: A single-crystal neutron diffraction study
 of ettringite, Ca6Al2(SO4)3(OH)12·27H2O
;
_journal_name_full               'American Mineralogist'
_journal_page_first              73
_journal_page_last               78
_journal_volume                  104
_journal_year                    2019
_chemical_compound_source        'NChwaning mine, Kuruman, South Africa'
_chemical_formula_sum            'Al2 Ca6 H66 O51 S3'
_chemical_name_mineral           Ettringite
_space_group_IT_number           159
_space_group_name_Hall           'P 3 -2c'
_space_group_name_H-M_alt        'P 3 1 c'
_symmetry_space_group_name_H-M   'P 3 1 c'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   11.1710
_cell_length_b                   11.1710
_cell_length_c                   21.3640
_cell_volume                     2308.858
_database_code_amcsd             0020840
_exptl_crystal_density_diffrn    1.831
_cod_data_source_file            inputs/fixed/downloads/05/05867.cif
_cod_data_source_block           05867
_cod_original_formula_sum        'Al2 Ca6 O51 H66 S3'
_cod_database_code               9017146
loop_
_space_group_symop_operation_xyz
x,y,z
x-y,-y,1/2+z
-y,x-y,z
y,x,1/2+z
-x+y,-x,z
-x,-x+y,1/2+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_attached_hydrogens
Al1 0.00000 0.00000 -0.01950 1.00000 0.00310 Al 0
Al2 0.00000 0.00000 0.23270 1.00000 0.00330 Al 0
Ca1 0.00650 0.81020 0.85650 1.00000 0.01440 Ca 0
Ca2 0.98710 0.18180 0.10690 1.00000 0.00550 Ca 0
O-H1 0.99270 0.13060 0.92714 1.00000 0.00920 O 1
O-H2 0.00930 0.86960 0.03658 1.00000 0.00890 O 1
O-H3 -0.00140 0.13320 0.78580 1.00000 0.00590 O 1
O-H4 0.00720 0.86940 0.17640 1.00000 0.01180 O 1
OW5 -0.01110 0.33350 0.02487 1.00000 0.01210 O 0
OW6 0.01030 0.66260 0.93990 1.00000 0.01580 O 0
OW7 0.99430 0.33970 0.18770 1.00000 0.02060 O 0
OW8 0.99990 0.65320 0.77520 1.00000 0.01530 O 0
OW9 0.26360 0.40720 0.60549 1.00000 0.01270 O 0
OW10 0.74230 0.59480 0.36020 1.00000 0.01490 O 0
OW11 0.23920 0.40280 0.11240 1.00000 0.02900 O 0
OW12 0.75500 0.59510 0.85040 1.00000 0.01990 O 0
H1 -0.06850 0.58440 0.95390 1.00000 0.02960 H 0
H2 0.70930 0.54550 0.40090 1.00000 0.03340 H 0
H3 0.07310 0.41690 0.00960 1.00000 0.02310 H 0
H4 0.01190 0.80000 0.19880 1.00000 0.03000 H 0
H5 0.01510 0.80390 0.01440 1.00000 0.02310 H 0
H6 0.08240 0.64330 0.94420 1.00000 0.03430 H 0
H7 -0.08250 0.35960 0.01750 1.00000 0.02230 H 0
H8 0.98660 0.20400 0.94860 1.00000 0.03220 H 0
H10 0.72030 0.51670 0.87520 1.00000 0.04690 H 0
H11 0.07130 0.64500 0.75760 1.00000 0.04180 H 0
H12 0.92160 0.35880 0.19710 1.00000 0.03780 H 0
H13 0.92160 0.57170 0.76150 1.00000 0.05700 H 0
H14 -0.00140 0.20850 0.76500 1.00000 0.03040 H 0
H15 0.29560 0.46390 0.63900 1.00000 0.03440 H 0
H16 0.29750 0.46250 0.56980 1.00000 0.02740 H 0
H17 0.08160 0.41960 0.19630 1.00000 0.04550 H 0
H9 0.29650 0.36240 0.10700 1.00000 0.03740 H 0
H18 0.69500 0.62960 0.85260 1.00000 0.05800 H 0
H19 0.28510 0.49500 0.09580 1.00000 0.04240 H 0
H20 0.71750 0.51530 0.33030 1.00000 0.03960 H 0
S1 0.33333 0.66667 0.47560 1.00000 0.00350 S 0
O13 0.33333 0.66667 0.40580 1.00000 0.01250 O 0
O15 0.19380 0.62680 0.49952 1.00000 0.01280 O 0
S2 0.33333 0.66667 0.73040 1.00000 0.00370 S 0
O14 0.33333 0.66667 0.79970 1.00000 0.02170 O 0
O16 0.19190 0.62400 0.70760 1.00000 0.01860 O 0
S3 0.33333 0.66667 -0.01010 1.00000 0.01250 S 0
O17 0.33333 0.66667 0.05960 1.00000 0.01950 O 0
O18 0.19340 0.56680 -0.03250 1.00000 0.01590 O 0
OW19 0.19570 0.57310 0.24470 0.50000 0.04200 O 0
OW20 0.23940 0.53440 0.22990 0.50000 0.06600 O 0
H21 0.28650 0.59500 0.22790 0.50000 0.12600 H 0
H22 0.25790 0.47600 0.20150 0.50000 0.06200 H 0
H23 0.18790 0.52440 0.28440 0.50000 0.05300 H 0
H24 0.23200 0.49260 0.27120 0.50000 0.06900 H 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
;
2023-05-18T11:43:14+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0020840
