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#$Date: 2024-04-18 18:56:43 +0300 (Thu, 18 Apr 2024) $
#$Revision: 291269 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/18/9001817.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_9001817
loop_
_publ_author_name
'Smyth, J. R.'
'Kawamoto, T.'
'Jacobsen, S. D.'
'Swope, R. J.'
'Hervig, R. L.'
'Holloway, J. R.'
_publ_section_title
;
 Crystal structure of monoclinic hydrous wadsleyite [beta-(Mg,Fe)2SiO4]
 Note: occupancies of octahedral sites are estimates
;
_journal_name_full               'American Mineralogist'
_journal_page_first              270
_journal_page_last               275
_journal_volume                  82
_journal_year                    1997
_chemical_formula_sum            'H0.355 Mg3.44 O8 Si1.888'
_chemical_name_mineral           Wadsleyite
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y (x+1/4,y-1/4,-x+z-1/4)'
_space_group_name_H-M_alt        'C 1 2/m 1 (a+c-1/4,b+1/4,c)'
_symmetry_space_group_name_H-M   'C 1 2/m 1 (a+c-1/4,b+1/4,c)'
_cell_angle_alpha                90
_cell_angle_beta                 90.397
_cell_angle_gamma                90
_cell_length_a                   5.6715
_cell_length_b                   11.582
_cell_length_c                   8.258
_cell_formula_units_Z            4
_cell_volume                     542.433
_exptl_crystal_density_diffrn    3.245
_cod_original_sg_symbol_H-M      'I 1 2/m 1'
_cod_original_formula_sum        'Mg3.44 Si1.888 H.355 O8'
_cod_database_code               9001817
loop_
_symmetry_equiv_pos_as_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
1/2-x,y,1/2-z
-x,1/2+y,-z
1/2-x,1/2-y,1/2-z
-x,-y,-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
Mg1 0.00000 0.00000 0.00000 0.92000 ?
Mg2 0.00120 0.25000 0.97090 0.92000 ?
Mg3a 0.25000 0.12220 0.25000 0.77000 ?
Mg3b 0.75000 0.37830 0.25000 0.83000 ?
Si1 0.00020 0.12123 0.61558 0.92000 ?
Si2 0.49800 0.13700 0.12800 0.02400 0.01400
H1 0.01600 0.25000 0.28500 0.35500 0.05000
O1 -0.00060 0.25000 0.22560 1.00000 ?
O2 -0.00080 0.25000 0.71660 1.00000 ?
O3 0.00070 0.01240 0.74360 1.00000 ?
O4a 0.26010 0.12420 0.99460 1.00000 ?
O4b 0.74120 0.37590 0.99560 1.00000 ?
_database_code_amcsd 0001873
