#------------------------------------------------------------------------------
#$Date: 2012-02-28 17:44:07 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35913 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/02/9000297.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_9000297
loop_
_publ_author_name
'Fleet, M. E.'
_publ_section_title
;
 The crystal structure of maucherite (Ni11As8)
;
_journal_name_full               'American Mineralogist'
_journal_page_first              203
_journal_page_last               210
_journal_volume                  58
_journal_year                    1973
_chemical_formula_sum            'As8 Ni11'
_chemical_name_mineral           Maucherite
_space_group_IT_number           92
_symmetry_space_group_name_Hall  'P 4abw 2nw'
_symmetry_space_group_name_H-M   'P 41 21 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   6.8724
_cell_length_b                   6.8724
_cell_length_c                   21.821
_cell_volume                     1030.603
_exptl_crystal_density_diffrn    8.024
_[local]_cod_chemical_formula_sum_orig 'Ni11 As8'
_cod_database_code               9000297
_amcsd_database_code             AMCSD#0000305
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,x,-z
1/2-y,1/2+x,1/4+z
1/2-x,1/2+y,1/4-z
-x,-y,1/2+z
-y,-x,1/2-z
1/2+y,1/2-x,3/4+z
1/2+x,1/2-y,3/4-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ni1 0.12500 0.37300 0.26860 0.00836
Ni2 0.37500 0.37500 0.00000 0.00545
Ni3 0.12000 0.56900 0.17340 0.00443
Ni4 0.60800 0.56200 0.17100 0.00443
Ni5 0.37200 0.68300 0.08050 0.00443
Ni6 0.87100 0.69000 0.07700 0.00443
As1 0.12000 0.12000 0.00000 0.00545
As2 0.63500 0.63500 0.00000 0.00545
As3 0.63500 0.12900 0.00040 0.00545
As4 0.87700 0.38200 0.12500 0.00405
As5 0.12100 0.86900 0.12890 0.00405