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#$Date: 2024-05-02 13:48:35 +0300 (Thu, 02 May 2024) $
#$Revision: 291455 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/66/9006637.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_9006637
loop_
_publ_author_name
'Kudoh, Y.'
'Inoue, T.'
_publ_section_title
;
 Mg-vacant structural modules and dilution of the symmetry
 of hydrous wadsleyite, beta-Mg2-xSiH2xO4 with 0.00<=x<=0.25
 Sample: 0.5H-beta
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              382
_journal_page_last               388
_journal_paper_doi               10.1007/s002690050198
_journal_volume                  26
_journal_year                    1999
_chemical_formula_sum            'Mg1.72 O4 Si'
_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                 90.09
_cell_angle_gamma                90
_cell_length_a                   5.675
_cell_length_b                   11.579
_cell_length_c                   8.244
_cell_formula_units_Z            8
_cell_volume                     541.719
_exptl_crystal_density_diffrn    3.283
_cod_original_sg_symbol_H-M      'I 1 2/m 1'
_cod_original_formula_sum        'Mg1.72 Si O4'
_cod_database_code               9006637
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
MgM1 0.00000 0.00000 0.00000 1.00000 0.01115
MgM2 0.00080 0.25000 0.96830 0.92000 0.00709
MgM3a 0.25000 0.12090 0.25000 0.76000 0.01051
MgM3b 0.75000 0.37940 0.25000 0.76000 0.00899
Si 0.00010 0.12070 0.61560 1.00000 0.01064
O1 -0.00070 0.25000 0.22650 1.00000 0.01026
O2 0.00330 0.25000 0.71840 1.00000 0.00836
O3 0.00220 0.98550 0.25800 1.00000 0.01963
O4a 0.26080 0.12420 0.99510 1.00000 0.01089
O4b 0.73990 0.37610 0.99420 1.00000 0.01039
_database_code_amcsd 0008219
