#------------------------------------------------------------------------------
#$Date: 2013-05-05 17:21:46 +0300 (Sun, 05 May 2013) $
#$Revision: 85285 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/04/9010487.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_9010487
loop_
_publ_author_name
'Thomas, S. M.'
'Muller, M. K.'
'Kahlenberg, V.'
'Thomas, R.'
'Rhede, D.'
'Wirth, R.'
'Wunder, B.'
_publ_section_title
;
 Protonation in germanium equivalents of ringwoodite, anhydrous phase B,
 and superhydrous phase B
 Note: Ge-anhydrous phase B
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1282
_journal_page_last               1294
_journal_volume                  93
_journal_year                    2008
_chemical_formula_structural     Mg14Ge5O24
_chemical_formula_sum            'Ge5 Mg14 O24'
_space_group_IT_number           55
_symmetry_space_group_name_Hall  '-P 2 2ab'
_symmetry_space_group_name_H-M   'P b a m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   14.52
_cell_length_b                   10.231
_cell_length_c                   5.947
_cell_volume                     883.451
_exptl_crystal_density_diffrn    4.087
_[local]_cod_chemical_formula_sum_orig 'Mg14 Ge5 O24'
_cod_database_code               9010487
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,z
1/2-x,1/2+y,-z
1/2-x,1/2+y,z
1/2+x,1/2-y,-z
x,y,-z
-x,-y,z
-x,-y,-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 0.00900 0.00300 0.00600 0.00200 0.00000 0.00000
Mg2 0.00600 0.00700 0.00300 0.00100 0.00000 0.00000
Mg3 0.00500 0.00600 0.00700 -0.00100 0.00000 0.00000
Mg4 0.00500 0.00400 0.00800 0.00100 0.00000 0.00000
Mg5 0.00600 0.00500 0.00400 0.00000 0.00000 0.00000
Mg6 0.00500 0.00700 0.00600 0.00000 0.00100 0.00100
Ge1 0.00500 0.00300 0.00500 0.00000 0.00000 0.00000
Ge2 0.00400 0.00400 0.00500 0.00000 0.00000 0.00000
Ge3 0.00600 0.00600 0.00600 0.00100 0.00000 0.00000
O1 0.00900 0.00400 0.00600 -0.00100 0.00000 0.00000
O2 0.00500 0.00300 0.00500 -0.00100 0.00000 0.00000
O3 0.00900 0.00500 0.00700 0.00100 0.00000 0.00000
O4 0.00500 0.00500 0.00500 -0.00200 0.00000 0.00000
O5 0.00500 0.00800 0.00900 0.00000 0.00000 0.00000
O6 0.00500 0.00500 0.00900 -0.00100 0.00000 0.00000
O7 0.00600 0.00500 0.00400 0.00000 -0.00100 0.00100
O8 0.00600 0.00700 0.00300 -0.00200 -0.00100 -0.00300
O9 0.00600 0.00700 0.00600 0.00000 0.00100 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Mg1 0.00000 0.50000 0.50000 0.00600
Mg2 0.00000 0.00000 0.50000 0.00500
Mg3 0.17570 0.17810 0.00000 0.00600
Mg4 0.32600 0.14630 0.50000 0.00600
Mg5 -0.00440 0.25170 0.24230 0.00500
Mg6 0.33160 0.41900 0.24610 0.00600
Ge1 0.00000 0.00000 0.00000 0.00400
Ge2 0.12560 0.50160 0.00000 0.00400
Ge3 0.18630 0.32500 0.50000 0.00600
O1 0.08360 0.33800 0.00000 0.00600
O2 0.42180 0.34810 0.00000 0.00400
O3 0.25180 0.00310 0.00000 0.00700
O4 0.06860 0.32990 0.50000 0.00500
O5 0.41310 0.33140 0.50000 0.00700
O6 0.25650 -0.02200 0.50000 0.00600
O7 0.07560 0.07740 0.22350 0.00500
O8 0.41450 0.08120 0.24850 0.00500
O9 0.24270 0.25090 0.27230 0.00600