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#$Date: 2024-05-09 11:47:05 +0300 (Thu, 09 May 2024) $
#$Revision: 291792 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/14/9011400.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_9011400
loop_
_publ_author_name
'Yang, H.'
'Downs, R. T.'
'Eichler, C.'
_publ_section_title
;
 Safflorite, (Co,Ni,Fe)As2, isomorphous with marcasite
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              i62
_journal_page_last               i62
_journal_paper_doi               10.1107/S1600536808026688
_journal_volume                  64
_journal_year                    2008
_chemical_compound_source
'Timiskaming County, Ontario, Canada, RRUFF ID: R070611'
_chemical_formula_sum            'As2 Co0.61 Fe0.17 Ni0.22'
_chemical_name_mineral           Safflorite
_space_group_IT_number           58
_symmetry_space_group_name_Hall  '-P 2 2n'
_symmetry_space_group_name_H-M   'P n n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.0669
_cell_length_b                   5.8739
_cell_length_c                   3.1346
_cell_formula_units_Z            2
_cell_volume                     93.293
_database_code_amcsd             0010487
_exptl_crystal_density_diffrn    7.411
_cod_original_formula_sum        '(Co.61 Fe.17 Ni.22) As2'
_cod_database_code               9011400
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2-y,1/2+z
1/2-x,1/2+y,1/2-z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2-z
x,y,-z
-x,-y,z
-x,-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
Co 0.00900 0.00330 0.02670 0.00010 0.00000 0.00000
Fe 0.00900 0.00330 0.02670 0.00010 0.00000 0.00000
Ni 0.00900 0.00330 0.02670 0.00010 0.00000 0.00000
As 0.01400 0.00460 0.01240 -0.00002 0.00000 0.00000
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
Co 0.00000 0.00000 0.00000 0.61000 0.01300
Fe 0.00000 0.00000 0.00000 0.17000 0.01300
Ni 0.00000 0.00000 0.00000 0.22000 0.01300
As 0.18637 0.36589 0.00000 1.00000 0.01030
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0010487
