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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/9/00/73/9007380.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_9007380
loop_
_publ_author_name
'Koch-Muller M'
'Dera, P.'
'Fei, Y.'
'Hellwig, H.'
'Liu, Z.'
'Van Orman, J.'
'Wirth, R.'
_publ_section_title
;
 Polymorphic phase transition in Superhydrous Phase B
 Sample: JIM252
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              349
_journal_page_last               361
_journal_paper_doi               10.1007/s00269-005-0007-4
_journal_volume                  32
_journal_year                    2005
_chemical_formula_sum            'D3.2 H0.8 Mg8.2 Ni1.8 O18 Si3'
_chemical_name_common            'Superhydrous Phase B (deuterated)'
_space_group_IT_number           58
_symmetry_space_group_name_Hall  '-P 2 2n'
_symmetry_space_group_name_H-M   'P n n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   13.991
_cell_length_b                   5.097
_cell_length_c                   8.715
_cell_formula_units_Z            2
_cell_volume                     621.485
_exptl_crystal_density_diffrn    3.657
_cod_original_formula_sum        '(Mg8.2 Ni1.8) Si3 O18 (D3.2 H.8)'
_cod_database_code               9007380
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2+z
1/2-x,1/2+y,1/2-z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2-z
x,y,-z
-x,-y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg1 0.17290 0.33010 0.00000 0.82000
Ni1 0.17290 0.33010 0.00000 0.18000
Mg2 0.17580 0.84100 0.17560 0.82000
Ni2 0.17580 0.84100 0.17560 0.18000
Mg3 0.00000 0.00000 0.34130 0.82000
Ni3 0.00000 0.00000 0.34130 0.18000
Mg4 0.00000 0.50000 0.17760 0.82000
Ni4 0.00000 0.50000 0.17760 0.18000
Si1 0.00000 0.00000 0.00000 1.00000
Si2 0.37650 0.01440 0.00000 1.00000
O1 0.25190 0.51490 0.15790 1.00000
O2 0.41520 0.71030 0.00000 1.00000
O3 0.07870 0.69930 0.00000 1.00000
O4 0.07310 0.14280 0.14520 1.00000
O5 0.41340 0.16720 0.15550 1.00000
O6 0.25770 0.00510 0.00000 1.00000
D1 0.30000 0.60000 0.10000 0.80000
H1 0.30000 0.60000 0.10000 0.20000
_database_code_amcsd 0008973
