#------------------------------------------------------------------------------
#$Date: 2009-11-23 05:50:56 +0000 (Mon, 23 Nov 2009) $
#$Revision: 903 $
#$URL: svn://www.crystallography.net/cod/cif/9/9010963.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_9010963
loop_
_publ_author_name
'Fortes, A. D.'
'Wood, I. G.'
'Knight, K. S.'
_publ_section_title
;
 The crystal structure and thermal expansion tensor of MgSO4-11D2O (meridianiite)
 determined by neutron powder diffraction
 Locality: synthetic
 Sample: T = 4.2 K
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              207
_journal_page_last               221
_journal_volume                  35
_journal_year                    2008
_chemical_formula_sum            'D22 Mg O15 S'
_chemical_name_mineral           Meridianiite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                88.206
_cell_angle_beta                 89.447
_cell_angle_gamma                62.608
_cell_length_a                   6.7275
_cell_length_b                   6.7814
_cell_length_c                   17.3180
_cell_volume                     701.142
_diffrn_ambient_temperature      4.2
_[local]_cod_data_source_file    08446.cif
_[local]_cod_data_source_block   global
_[local]_cod_chemical_formula_sum_orig 'Mg S O15 D22'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Mg1 0.00000 0.00000 0.00000 0.00450
Mg2 0.00000 0.00000 0.50000 0.00450
S 0.39050 0.33080 0.20240 0.00590
O1 0.31410 0.33260 0.12300 0.00590
O2 0.21600 0.44310 0.25440 0.00590
O3 0.52690 0.07820 0.22700 0.00590
O4 0.55780 0.42320 0.19990 0.00590
Ow1 0.65780 0.16830 0.00690 0.00790
Ow2 0.99910 -0.27450 0.05510 0.00790
Ow3 0.04980 0.10480 0.10370 0.00790
Ow4 0.14920 -0.11140 0.39520 0.00790
Ow5 0.79650 -0.15110 0.48610 0.00790
Ow6 0.75350 0.28700 0.44750 0.00790
Ow7 0.30780 0.39760 0.41070 0.00790
Ow8 0.59990 -0.24110 0.11980 0.00790
Ow9 0.55570 -0.14070 0.36140 0.00790
Ow10 0.83150 0.43850 0.30760 0.00790
Ow11 0.99630 -0.08920 0.24640 0.00790
D1a 0.56430 0.23340 0.04980 0.01640
D1b 0.56690 0.18760 -0.03420 0.01640
D2a 0.11350 -0.40660 0.07340 0.01640
D2b 0.85530 -0.27110 0.07600 0.01640
D3a 0.04360 0.04370 0.15440 0.01640
D3b 0.13120 0.19080 0.11010 0.01640
D4a 0.29890 -0.12250 0.38470 0.01640
D4b 0.07870 -0.08860 0.34510 0.01640
D5a 0.77390 -0.24030 0.52400 0.01640
D5b 0.70990 -0.14270 0.44200 0.01640
D6a 0.79370 0.33390 0.39900 0.01640
D6b 0.60960 0.31050 0.43850 0.01640
D7a 0.28460 0.40870 0.35560 0.01640
D7b 0.23880 0.55880 0.42730 0.01640
D8a 0.56440 -0.13120 0.15650 0.01640
D8b 0.59620 -0.37110 0.14450 0.01640
D9a 0.53360 -0.04180 0.31640 0.01640
D9b 0.65840 -0.29340 0.34160 0.01640
D10a 0.74280 0.41290 0.26790 0.01640
D10b 0.96890 0.41680 0.28690 0.01640
D11a 0.06290 -0.25020 0.23930 0.01640
D11b 0.83800 -0.03590 0.23870 0.01640