#------------------------------------------------------------------------------
#$Date: 2025-11-01 17:23:13 +0100 (Sat 01 de Nov de 2025) $
#$Revision: 303137 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/07/9010743.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_9010743
loop_
_publ_author_name
'Fortes, A. D.'
'Wood, I. G.'
'Alfredsson, M.'
'Vocadlo, L.'
'Knight, K. S.'
_publ_section_title
;
 The thermoelastic properties of MgSO4*7D2O (epsomite) from powder neutron
 diffraction and ab initio calculation
 Locality: synthetic
 Sample: T = 2 K
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              449
_journal_page_last               462
_journal_paper_doi               10.1127/0935-1221/2006/0018-0449
_journal_volume                  18
_journal_year                    2006
_chemical_formula_sum            'D14 Mg O11 S'
_chemical_name_mineral           'Epsomite (deuterated)'
_space_group_IT_number           19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.897133
_cell_length_b                   11.90851
_cell_length_c                   6.78729
_cell_volume                     961.604
_diffrn_ambient_temperature      2
_exptl_crystal_density_diffrn    1.800
_cod_original_formula_sum        'Mg S O11 D14'
_cod_database_code               9010743
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,1/2-z
1/2+x,1/2-y,-z
1/2-x,-y,1/2+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Mg 0.41931 0.10562 0.03930 0.00530
S 0.72310 0.18174 0.49780 0.00170
O1s 0.67859 0.07070 0.43100 0.00240
O2s 0.84651 0.17922 0.47820 0.00500
O3s 0.68582 0.20434 0.69750 0.00150
O4s 0.67809 0.27187 0.36460 0.00450
O1w 0.26201 0.17315 0.00040 0.01150
O2w 0.46935 0.24881 0.19610 0.00420
O3w 0.46353 0.17443 0.77490 0.00510
O4w 0.57480 0.04448 0.07540 0.00940
O5w 0.37148 0.95860 0.88900 0.00690
O6w 0.35937 0.03815 0.29390 0.00760
O7w 0.49961 0.43503 0.93450 0.00200
D11 0.23099 0.22029 0.10280 0.01860
D12 0.23445 0.19687 0.87460 0.01920
D21 0.42040 0.27324 0.30510 0.01920
D22 0.54585 0.25374 0.25580 0.01920
D31 0.42060 0.22382 0.69110 0.01770
D32 0.54590 0.18209 0.74270 0.01590
D41 0.62292 0.05379 0.19490 0.01650
D42 0.60617 0.97523 0.01890 0.01830
D51 0.36205 0.89144 0.97240 0.02130
D52 0.42026 0.94056 0.77640 0.01950
D61 0.28203 0.02765 0.32890 0.02050
D62 0.40230 0.99809 0.39720 0.02050
D71 0.43179 0.48285 0.95380 0.02380
D72 0.47695 0.36651 0.00380 0.01970
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0007157
2 ROD 1000174
3 ROD 1000353
