#------------------------------------------------------------------------------
#$Date: 2024-05-06 09:39:41 +0200 (Mon 06 de May de 2024) $
#$Revision: 291735 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/98/9009895.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_9009895
loop_
_publ_author_name
'Rost, E.'
'Vestersjo, E.'
_publ_section_title
;
 On the system Ni-Se-Te
 Note: Phase A, sample 12
;
_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     Ni3(SeTe)
_chemical_formula_sum            'Ni1.5 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_length_a                   3.745
_cell_length_b                   3.745
_cell_length_c                   5.779
_cell_formula_units_Z            2
_cell_volume                     81.051
_database_code_amcsd             0011902
_exptl_crystal_density_diffrn    7.839
_cod_original_sg_symbol_H-M      'P 4/n m m'
_cod_original_formula_sum        'Ni1.5 (Se.5 Te.5)'
_cod_database_code               9009895
_amcsd_formula_title             Ni3(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
Ni 0.00000 0.00000 0.00000 1.00000 0.04686
Ni 0.00000 0.50000 0.68100 0.50000 0.05573
Se 0.00000 0.50000 0.28900 0.50000 0.01013
Te 0.00000 0.50000 0.28900 0.50000 0.01013
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0011902
