#------------------------------------------------------------------------------
#$Date: 2024-08-07 18:09:39 +0100 (Wed, 07 Aug 2024) $
#$Revision: 294031 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/98/9009896.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_9009896
loop_
_publ_author_name
'Rost, E.'
'Vestersjo, E.'
_publ_section_title
;
 On the system Ni-Se-Te
 Note: Phase A, sample 34
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              2118
_journal_page_last               2134
_journal_paper_doi               10.3891/acta.chem.scand.22-2118
_journal_volume                  22
_journal_year                    1968
_chemical_compound_source        Synthetic
_chemical_formula_structural     Ni2.8(SeTe)
_chemical_formula_sum            'Ni1.4 Se0.5 Te0.5'
_space_group_IT_number           129
_symmetry_space_group_name_Hall  'P 4ab 2ab -1ab'
_symmetry_space_group_name_H-M   'P 4/n m m :1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.734
_cell_length_b                   3.734
_cell_length_c                   5.757
_cell_volume                     80.268
_database_code_amcsd             0011903
_exptl_crystal_density_diffrn    7.673
_cod_original_sg_symbol_H-M      'P 4/n m m'
_cod_original_formula_sum        'Ni1.4 (Se.5 Te.5)'
_cod_database_code               9009896
_amcsd_formula_title             Ni2.8(SeTe)
loop_
_space_group_symop_operation_xyz
x,y,z
1/2-y,1/2-x,z
y,x,-z
y,-x,-z
1/2-y,1/2+x,z
x,-y,z
1/2-x,1/2+y,-z
1/2+x,1/2+y,-z
-x,-y,z
1/2+y,1/2+x,z
-y,-x,-z
-y,x,-z
1/2+y,1/2-x,z
-x,y,z
1/2+x,1/2-y,-z
1/2-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_U_iso_or_equiv
Ni1 0.00000 0.00000 0.00000 1.00000 0.05319
Ni2 0.00000 0.50000 0.67800 0.40000 0.04939
Se 0.00000 0.50000 0.28900 0.50000 0.02153
Te 0.00000 0.50000 0.28900 0.50000 0.02153
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
;
2024-08-07T19:39:57+03:00
;Changed the following '_atom_site_label' values:
the first duplicated label 'Ni'  converted to 'Ni1'
duplicated label 'Ni' at index 1 converted to 'Ni2'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0011903