#------------------------------------------------------------------------------
#$Date: 2023-05-10 19:44:19 +0200 (Wed 10 de May de 2023) $
#$Revision: 283658 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/63/9006389.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_9006389
loop_
_publ_author_name
'Kudoh, Y.'
'Inoue, T.'
'Arashi, H.'
_publ_section_title
;
 Structure and crystal chemistry of hydrous wadsleyite, Mg1.75SiH0.5O4:
 possible hydrous magnesium silicate in the mantle transition zone
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              461
_journal_page_last               469
_journal_volume                  23
_journal_year                    1996
_chemical_compound_source        Synthetic
_chemical_formula_sum            'H Mg3.47 O8 Si2'
_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_formula_units_Z            4
_cell_length_a                   5.663
_cell_length_b                   11.546
_cell_length_c                   8.247
_cell_volume                     539.230
_database_code_amcsd             0007971
_exptl_crystal_density_diffrn    3.320
_cod_original_formula_sum        'Mg3.47 Si2 (O8 H)'
_cod_database_code               9006389
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 0.02300 0.00400 0.01100 0.00000 0.00000 0.00300
Mg2 0.01000 0.00800 0.00500 0.00000 0.00000 0.00000
Mg3 0.01300 0.01500 0.01100 0.00000 0.00200 0.00000
Si 0.01000 0.01000 0.01200 0.00000 0.00000 -0.00200
O2 0.00900 0.00300 0.00400 0.00000 0.00000 0.00000
O3 0.02600 0.01300 0.01800 0.00000 0.00000 0.00300
O4 0.00800 0.00900 0.01200 -0.01400 0.00000 0.00200
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
_atom_site_type_symbol
_atom_site_attached_hydrogens
Mg1 0.00000 0.00000 0.00000 0.97000 0.01267 Mg 0
Mg2 0.00000 0.25000 0.96940 0.94000 0.00760 Mg 0
Mg3 0.25000 0.12060 0.25000 0.78000 0.01267 Mg 0
Si 0.00000 0.12080 0.61550 1.00000 0.01039 Si 0
O-H1 0.00000 0.25000 0.22900 1.00000 0.00633 O 1
O2 0.00000 0.25000 0.71870 1.00000 0.00507 O 0
O3 0.00000 0.98560 0.25710 1.00000 0.01900 O 0
O4 0.26070 0.12420 0.99490 1.00000 0.00975 O 0
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.8.0
Id: cif_guess_AMCSD_atom_types 9574 2023-05-10 09:00:05Z saulius
;
2023-05-10T18:50:30+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0007971
