#------------------------------------------------------------------------------
#$Date: 2024-04-25 16:59:02 +0200 (jue 25 de abr de 2024) $
#$Revision: 291351 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/35/9003571.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_9003571
loop_
_publ_author_name
'Jacobsen, S. D.'
'Demouchy, S.'
'Frost, D. J.'
'Ballaran, T. B.'
'Kung, J.'
_publ_section_title
;A systematic study of OH in hydrous wadsleyite from polarized FTIR
 spectroscopy and single-crystal X-ray diffraction: Oxygen sites for hydrogen
 storage in Earth's interior Sample: ~3200 wt ppm H2O
;
_journal_name_full               'American Mineralogist'
_journal_page_first              61
_journal_page_last               70
_journal_paper_doi               10.2138/am.2005.1624
_journal_volume                  90
_journal_year                    2005
_chemical_formula_sum            'Mg2 O4 Si'
_chemical_name_mineral           Wadsleyite
_space_group_IT_number           74
_symmetry_space_group_name_Hall  '-I 2b 2'
_symmetry_space_group_name_H-M   'I m m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.6941
_cell_length_b                   11.4597
_cell_length_c                   8.2556
_cell_formula_units_Z            8
_cell_volume                     538.700
_database_code_amcsd             0003664
_exptl_crystal_density_diffrn    3.469
_cod_original_formula_sum        'Mg2 Si O4'
_cod_database_code               9003571
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,1/2+z
x,1/2-y,z
1/2+x,-y,1/2+z
-x,1/2+y,-z
1/2-x,+y,1/2-z
-x,y,z
1/2-x,1/2+y,1/2+z
x,-y,-z
1/2+x,1/2-y,1/2-z
x,1/2+y,-z
1/2+x,+y,1/2-z
-x,1/2-y,z
1/2-x,-y,1/2+z
-x,-y,-z
1/2-x,1/2-y,1/2-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Mg1 0.00680 0.00490 0.00770 0.00000 0.00000 0.00015
Mg2 0.00640 0.00480 0.00520 0.00000 0.00000 0.00000
Mg3 0.00500 0.00640 0.00570 0.00000 -0.00072 0.00000
Si 0.00348 0.00373 0.00379 0.00000 0.00000 0.00003
O1 0.00480 0.00640 0.00680 0.00000 0.00000 0.00000
O2 0.00770 0.00420 0.00440 0.00000 0.00000 0.00000
O3 0.00680 0.00550 0.00500 0.00000 0.00000 0.00110
O4 0.00490 0.00600 0.00580 0.00000 0.00087 0.00010
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 0.00647
Mg2 0.00000 0.25000 0.97035 0.00547
Mg3 0.25000 0.12650 0.25000 0.00571
Si 0.00000 0.12011 0.61651 0.00367
O1 0.00000 0.25000 0.21848 0.00600
O2 0.00000 0.25000 0.71663 0.00541
O3 0.00000 0.98934 0.25571 0.00579
O4 0.26098 0.12288 0.99297 0.00559
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0003664
