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#$Date: 2014-07-12 11:06:43 +0300 (Sat, 12 Jul 2014) $
#$Revision: 120115 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/11/9011103.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_9011103
loop_
_publ_author_name
'Moore, A. E.'
'Taylor, H. F. W.'
_publ_section_title
;
 Crystal structure of ettringite
 Locality: Scawt Hill, Northern Ireland
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              386
_journal_page_last               393
_journal_volume                  26
_journal_year                    1970
_chemical_formula_sum            'Al2 Ca6 H66 O49.68 S3'
_chemical_name_mineral           Ettringite
_space_group_IT_number           159
_symmetry_space_group_name_Hall  'P 3 -2c'
_symmetry_space_group_name_H-M   'P 3 1 c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   11.26
_cell_length_b                   11.26
_cell_length_c                   21.48
_cell_volume                     2358.532
_exptl_crystal_density_diffrn    1.763
_[local]_cod_chemical_formula_sum_orig 'Al2 Ca6 O49.68 S3 H66'
_cod_original_cell_volume        2358.531
_cod_database_code               9011103
loop_
_symmetry_equiv_pos_as_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
Al1 0.00000 0.00000 0.00000 1.00000 0.01520
Al2 0.00000 0.00000 0.25000 1.00000 0.01520
Ca1 0.00900 0.81600 0.87500 1.00000 0.02153
Ca2 0.99400 0.18900 0.12500 1.00000 0.02280
O-H1 0.99400 0.13400 0.94800 1.00000 0.02786
O-H2 0.99600 0.86500 0.05700 1.00000 0.01267
O-H3 0.00400 0.14600 0.80500 1.00000 0.02026
O-H4 0.00400 0.87600 0.19800 1.00000 0.01267
Wat5 0.00000 0.34800 0.04700 1.00000 0.04939
Wat6 0.01000 0.66300 0.95800 1.00000 0.02280
Wat7 0.99700 0.34500 0.19900 1.00000 0.04559
Wat8 0.99600 0.65500 0.78800 1.00000 0.03926
Wat9 0.26300 0.40500 0.61800 1.00000 0.03673
Wat10 0.74400 0.59300 0.37400 1.00000 0.06079
Wat11 0.25900 0.40600 0.12600 1.00000 0.06079
Wat12 0.76800 0.59800 0.87000 1.00000 0.02153
O13 0.33333 0.66667 0.42000 1.00000 0.02406
O14 0.33333 0.66667 0.81400 1.00000 0.09879
O15 0.33333 0.66667 0.07000 1.00000 0.05319
O16 0.19500 0.64200 0.51800 1.00000 0.05953
O17 0.19500 0.62000 0.72300 1.00000 0.05446
O18 0.19200 0.58500 0.98200 1.00000 0.02660
Wat19 0.19700 0.63700 0.24300 0.56000 0.06839
S1 0.33333 0.66667 0.49100 1.00000 0.02786
S2 0.33333 0.66667 0.75000 1.00000 0.02026
S3 0.33333 0.66667 0.00900 1.00000 0.01773
_journal_paper_doi 10.1107/S0567740870002443