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#$Date: 2016-11-13 17:22:27 +0200 (Sun, 13 Nov 2016) $
#$Revision: 188410 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/76/9007694.cif $
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#
# 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_9007694
loop_
_publ_author_name
'Marcos, C.'
'Paniagua, A.'
'Moreiras, D. B.'
'Garcia-Granda S'
'Diaz, M. R.'
_publ_section_title
;
 Villamaninite, a case of noncubic pyrite-type structure
 Locality: Villamanin, Leon, Spain
 Sample: 1
 Note: anisoU's from ICSD
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              899
_journal_page_last               904
_journal_paper_doi               10.1107/S0108768196002996
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'Co0.06 Cu0.68 Fe0.11 Ni0.15 S2'
_chemical_name_mineral           Villamaninite
_space_group_IT_number           4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.01
_cell_angle_gamma                90
_cell_length_a                   5.709
_cell_length_b                   5.707
_cell_length_c                   5.708
_cell_volume                     185.974
_exptl_crystal_density_diffrn    4.494
_cod_original_formula_sum        '(Cu.68 Ni.15 Co.06 Fe.11) S2'
_cod_database_code               9007694
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-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
CuM1 0.00510 0.00780 0.01060 0.00240 0.00250 -0.00030
NiM1 0.00510 0.00780 0.01060 0.00240 0.00250 -0.00030
CoM1 0.00510 0.00780 0.01060 0.00240 0.00250 -0.00030
FeM1 0.00510 0.00780 0.01060 0.00240 0.00250 -0.00030
CuM2 0.00630 0.00820 0.01250 -0.00030 0.00080 0.00090
NiM2 0.00630 0.00820 0.01250 -0.00030 0.00080 0.00090
CoM2 0.00630 0.00820 0.01250 -0.00030 0.00080 0.00090
FeM2 0.00630 0.00820 0.01250 -0.00030 0.00080 0.00090
S1 0.00700 0.01400 0.01900 0.00500 -0.00300 0.00400
S2 0.00800 0.00900 0.02100 -0.00300 0.00700 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
CuM1 0.75910 0.10000 0.49400 0.68000 0.00780
NiM1 0.75910 0.10000 0.49400 0.15000 0.00780
CoM1 0.75910 0.10000 0.49400 0.06000 0.00780
FeM1 0.75910 0.10000 0.49400 0.11000 0.00780
CuM2 0.25130 0.10700 -0.00200 0.68000 0.00900
NiM2 0.25130 0.10700 -0.00200 0.15000 0.00900
CoM2 0.25130 0.10700 -0.00200 0.06000 0.00900
FeM2 0.25130 0.10700 -0.00200 0.11000 0.00900
S1 0.85500 0.00400 0.10100 1.00000 0.01300
S2 0.15000 0.00300 0.60200 1.00000 0.01300
S3 0.64700 0.21200 0.89400 1.00000 0.00600
S4 0.35700 0.21100 0.39500 1.00000 0.00800