#------------------------------------------------------------------------------
#$Date: 2016-11-13 15:22:27 +0000 (Sun, 13 Nov 2016) $
#$Revision: 188410 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/76/9007677.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_9007677
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_issue                   3
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              201
_journal_page_last               205
_journal_paper_doi               10.1107/S0108768189002727
_journal_volume                  45
_journal_year                    1989
_chemical_formula_sum            'As3 Ni8.499 O16'
_chemical_name_mineral           Aerugite
_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                35.312
_cell_angle_beta                 35.312
_cell_angle_gamma                35.312
_cell_length_a                   9.8105
_cell_length_b                   9.8105
_cell_length_c                   9.8105
_cell_volume                     281.837
_exptl_crystal_density_diffrn    5.771
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_original_formula_sum        'Ni8.499 As3 O16'
_cod_database_code               9007677
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 0.00000 0.50000 0.50000 0.83300 0.00578
Ni2 0.75281 0.25478 0.25478 1.00000 0.00400
As1 0.00000 0.00000 0.00000 1.00000 0.00299
As2 0.19203 0.19203 0.19203 1.00000 0.00266
O1 0.12956 0.12956 0.12956 1.00000 0.00458
O2 0.37881 0.37881 0.37881 1.00000 0.00864
O3 0.67168 0.10604 0.10604 1.00000 0.00692
O4 0.10195 0.63450 0.63450 1.00000 0.00645