#------------------------------------------------------------------------------
#$Date: 2024-05-09 11:47:05 +0300 (Thu, 09 May 2024) $
#$Revision: 291792 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/04/9010414.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_9010414
loop_
_publ_author_name
'Holl, C. M.'
'Smyth, J. R.'
'Jacobsen, S. D.'
'Frost, D. J.'
_publ_section_title
;Effects of hydration on the structure and compressibility of wadsleyite,
 beta-(Mg2SiO4) Sample: WS3056, 0.005 wt% H2O
;
_journal_name_full               'American Mineralogist'
_journal_page_first              598
_journal_page_last               607
_journal_paper_doi               10.2138/am.2008.2620
_journal_volume                  93
_journal_year                    2008
_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                 90.000
_cell_angle_gamma                90
_cell_length_a                   5.7008
_cell_length_b                   11.4407
_cell_length_c                   8.2582
_cell_formula_units_Z            8
_cell_volume                     538.609
_database_code_amcsd             0004546
_exptl_crystal_density_diffrn    3.470
_cod_original_sg_symbol_H-M      'I 1 m m a 1'
_cod_original_formula_sum        'Mg2 Si O4'
_cod_database_code               9010414
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
MgM1 0.00240 0.00860 0.00530 0.00000 0.00000 -0.00080
MgM2 0.00200 0.00730 0.00500 0.00000 0.00000 0.00000
MgM3 0.00430 0.00730 0.00540 0.00000 -0.00120 0.00000
Si 0.00250 0.00520 0.00370 0.00000 0.00000 -0.00020
O1 0.00520 0.00500 0.00480 0.00000 0.00000 0.00000
O2 0.00190 0.00620 0.00510 0.00000 0.00000 0.00000
O3 0.00210 0.00650 0.00510 0.00000 0.00000 0.00000
O4 0.00270 0.00770 0.00510 -0.00040 0.00000 -0.00020
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
MgM1 0.00000 0.00000 0.00000 0.00500
MgM2 0.00000 0.25000 0.97088 0.00570
MgM3 0.25000 0.12750 0.25000 0.00450
Si 0.00000 0.11990 0.61705 0.00350
O1 0.00000 0.25000 0.21610 0.00400
O2 0.00000 0.25000 0.71650 0.00720
O3 0.00000 0.98993 0.25540 0.00680
O4 0.26170 0.12277 0.99216 0.00480
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0004546
