#------------------------------------------------------------------------------
#$Date: 2013-03-29 10:50:04 +0000 (Fri, 29 Mar 2013) $
#$Revision: 77877 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/76/9007678.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_9007678
loop_
_publ_author_name
'Fleet, M. E.'
'Barbier, J.'
_publ_section_title
;
 Structure of aerugite (Ni8.5As3O16) and interrelated
 arsenate and germanate structural series
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              201
_journal_page_last               205
_journal_volume                  45
_journal_year                    1989
_chemical_formula_structural     (Ni.45Mg.55)10Ge3O16
_chemical_formula_sum            'Ge3 Mg5.467 Ni4.533 O16'
_space_group_IT_number           166
_symmetry_space_group_name_Hall  '-P 3* 2'
_symmetry_space_group_name_H-M   'R -3 m :R'
_cell_angle_alpha                33.790
_cell_angle_beta                 33.790
_cell_angle_gamma                33.790
_cell_length_a                   10.1250
_cell_length_b                   10.1250
_cell_length_c                   10.1250
_cell_volume                     286.075
_exptl_crystal_density_diffrn    5.066
_[local]_cod_cif_authors_sg_H-M  'R -3 m'
_[local]_cod_chemical_formula_sum_orig '(Ni4.533 Mg5.467) Ge3 O16'
_cod_database_code               9007678
_amcsd_database_code             AMCSD#0009631
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-z,-y
-z,-x,-y
y,x,z
y,z,x
-z,-y,-x
-x,-y,-z
x,z,y
z,x,y
-y,-x,-z
-y,-z,-x
z,y,x
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
Ni1 0.50000 0.50000 0.50000 0.34500 0.00395
Mg1 0.50000 0.50000 0.50000 0.65500 0.00395
Ni2 0.00000 0.50000 0.50000 0.55200 0.00325
Mg2 0.00000 0.50000 0.50000 0.44800 0.00325
Ni3 0.75735 0.24897 0.24897 0.42200 0.00371
Mg3 0.75735 0.24897 0.24897 0.57800 0.00371
Gel 0.00000 0.00000 0.00000 1.00000 0.00263
Ge2 0.18915 0.18915 0.18915 1.00000 0.00281
O1 0.12717 0.12717 0.12717 1.00000 0.00527
O2 0.37637 0.37637 0.37637 1.00000 0.00484
O3 0.65943 0.11284 0.11284 1.00000 0.00503
O4 0.12209 0.62598 0.62598 1.00000 0.00493