#------------------------------------------------------------------------------
#$Date: 2024-08-07 19:09:39 +0200 (Wed 07 de Aug de 2024) $
#$Revision: 294031 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/26/9012680.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_9012680
loop_
_publ_author_name
'Rozhdestvina, V. I.'
'Ivanov, A. V.'
'Zaremba, M. A.'
'Antsutkin, O. N.'
'Forsling, W.'
_publ_section_title
;
 Single-crystalline cooperite (PtS): Crystal-chemical characterization,
 ESR spectroscopy, and 195Pt NMR Spectroscopy
 Locality: Sea of Okhotsk region, Maimakansk zone, Far East
;
_journal_name_full               'Crystallography Reports'
_journal_page_first              391
_journal_page_last               397
_journal_paper_doi               10.1134/S106377450803005X
_journal_volume                  53
_journal_year                    2008
_chemical_formula_sum            'Fe0.001 Pt0.954 S1.045'
_chemical_name_mineral           Cooperite
_space_group_IT_number           131
_symmetry_space_group_name_Hall  '-P 4c 2'
_symmetry_space_group_name_H-M   'P 42/m m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.4710
_cell_length_b                   3.4710
_cell_length_c                   6.1084
_cell_volume                     73.593
_database_code_amcsd             0012408
_exptl_crystal_density_diffrn    9.913
_cod_original_formula_sum        'Pt.954 Fe.001 S1.045'
_cod_database_code               9012680
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,-x,1/2+z
y,x,1/2-z
y,-x,1/2-z
-y,x,1/2+z
x,-y,z
-x,y,-z
x,y,-z
-x,-y,z
y,x,1/2+z
-y,-x,1/2-z
-y,x,1/2-z
y,-x,1/2+z
-x,y,z
x,-y,-z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pt 0.00000 0.50000 0.00000 0.95400
Fe 0.00000 0.50000 0.00000 0.00100
S1 0.00000 0.50000 0.00000 0.04500
S2 0.00000 0.00000 0.25000 1.00000
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.10.1
Id: cif_fix_AMCSD_atom_labels 10224 2024-08-07 11:09:31Z saulius
;
2024-08-07T19:40:09+03:00
;Changed the following '_atom_site_label' values:
the first duplicated label 'S'  converted to 'S1'
duplicated label 'S' at index 3 converted to 'S2'
;
