#------------------------------------------------------------------------------
#$Date: 2010-06-10 19:56:54 +0300 (Thu, 10 Jun 2010) $
#$Revision: 1214 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9013688.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_9013688
loop_
_publ_author_name
'de Villiers, J. P. R.'
'Liles, D. C.'
'Becker, M.'
_publ_section_title
;
 The crystal structure of a naturally occurring 5C pyrrhotite
 from Sudbury, its chemistry, and vacancy distribution
 Locality: Copper Cliff North Mine, Sudbury, Canada
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1405
_journal_page_last               1410
_journal_volume                  94
_journal_year                    2009
_chemical_formula_sum            'Fe17.574 Ni0.24 S20'
_chemical_name_mineral           Pyrrhotite
_space_group_IT_number           64
_symmetry_space_group_name_Hall  '-C 2ac 2'
_symmetry_space_group_name_H-M   'C m c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   6.893
_cell_length_b                   11.939
_cell_length_c                   28.635
_cell_volume                     2356.532
_exptl_crystal_density_diffrn    4.614
_[local]_cod_chemical_formula_sum_orig 'Fe17.574 Ni.24 S20'
_cod_database_code               9013688
_amcsd_database_code             AMCSD#0004984
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,z
x,1/2-y,1/2+z
1/2+x,-y,1/2+z
-x,1/2+y,1/2-z
1/2-x,+y,1/2-z
-x,y,z
1/2-x,1/2+y,z
x,-y,-z
1/2+x,1/2-y,-z
x,1/2+y,1/2-z
1/2+x,+y,1/2-z
-x,1/2-y,1/2+z
1/2-x,-y,1/2+z
-x,-y,-z
1/2-x,1/2-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
Fe1 0.01600 0.03600 0.00500 0.00000 0.00000 -0.00600
Ni1 0.01600 0.03600 0.00500 0.00000 0.00000 -0.00600
Fe2 0.02600 0.01900 0.01100 -0.01100 -0.00300 -0.00400
Fe3 0.02300 0.02000 0.01200 0.00000 0.00000 0.00500
Fe4 0.03000 0.01500 0.00300 0.00000 0.00000 0.00000
Fe5 0.03600 0.01600 0.01200 0.00000 0.00000 0.00600
Fe6 0.03500 0.00900 0.00900 0.00000 0.00000 -0.00500
Fe7 0.01000 0.02600 0.01500 0.00200 0.00000 0.02000
Fe8 0.01000 0.02500 0.01800 0.00600 -0.00100 -0.04000
S1 0.01200 0.00900 0.01600 0.00000 0.00000 -0.00500
S2 0.00600 0.00900 0.00900 0.00000 0.00000 -0.00100
S3 0.00500 0.00900 0.01100 0.00000 0.00000 0.00100
S4 0.00400 0.01100 0.01200 0.00000 -0.00100 0.00000
S5 0.00900 0.00900 0.00700 0.00000 0.00000 -0.00200
S6 0.01200 0.00800 0.01400 0.00000 0.00000 -0.00500
S7 0.01100 0.01000 0.02000 0.00100 0.00000 0.00200
S8 0.00600 0.01000 0.01600 0.00000 0.00100 0.00300
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
Fe1 0.50000 0.00000 0.50000 0.76000 0.01900
Ni1 0.50000 0.00000 0.50000 0.24000 0.01900
Fe2 0.25000 0.25000 0.50000 1.00000 0.01900
Fe3 0.00000 -0.00170 0.69780 1.00000 0.01800
Fe4 0.50000 0.01400 0.60070 1.00000 0.01600
Fe5 0.00000 0.48550 0.70080 1.00000 0.02200
Fe6 0.00000 -0.00120 0.59470 0.85700 0.01800
Fe7 0.27320 0.23950 0.60150 1.00000 0.01700
Fe8 0.23110 0.25690 0.70150 0.77500 0.01800
S1 0.50000 0.16830 0.44660 1.00000 0.01200
S2 0.00000 0.16500 0.64830 1.00000 0.00800
S3 0.00000 0.33260 0.75310 1.00000 0.00800
S4 0.25000 0.08060 0.75000 1.00000 0.00900
S5 0.50000 0.16450 0.65620 1.00000 0.00800
S6 0.50000 0.33010 0.54960 1.00000 0.01200
S7 0.25150 0.08280 0.54840 1.00000 0.01400
S8 0.24990 0.41540 0.64770 1.00000 0.01000