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#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9007695.cif $
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#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_9007695
_chemical_name 'Villamaninite'
loop_
_publ_author_name
'Marcos C'
'Paniagua A'
'Moreiras D B'
'Garcia-Granda S'
'Diaz M R'
_journal_name_full "Acta Crystallographica, Section B"
_journal_volume 52
_journal_year 1996
_journal_page_first 899
_journal_page_last 904
_publ_section_title
;
 Villamaninite, a case of noncubic pyrite-type structure
 Locality: Villamanin, Leon, Spain
 Sample: 2
 Note: anisoU's from ICSD
;
_chemical_formula_sum '(Cu.53 Ni.27 Co.13 Fe.07) S2'
_cell_length_a 5.704
_cell_length_b 5.703
_cell_length_c 5.704
_cell_angle_alpha 90
_cell_angle_beta 89.99
_cell_angle_gamma 90
_cell_volume 185.551
_symmetry_space_group_name_H-M 'P 1 21 1'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,1/2+y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_Uiso_or_equiv
CuM1   0.74750   0.10000   0.49750   0.53000   0.00950
NiM1   0.74750   0.10000   0.49750   0.27000   0.00950
CoM1   0.74750   0.10000   0.49750   0.13000   0.00950
FeM1   0.74750   0.10000   0.49750   0.07000   0.00950
CuM2   0.24830   0.10300   0.00190   0.53000   0.00930
NiM2   0.24830   0.10300   0.00190   0.27000   0.00930
CoM2   0.24830   0.10300   0.00190   0.13000   0.00930
FeM2   0.24830   0.10300   0.00190   0.07000   0.00930
S1   0.85300  -0.00200   0.10600   1.00000   0.01100
S2   0.13700  -0.00700   0.60600   1.00000   0.01000
S3   0.64400   0.20800   0.89600   1.00000   0.00700
S4   0.34710   0.20400   0.39700   1.00000   0.00590