#------------------------------------------------------------------------------
#$Date: 2024-05-06 10:39:41 +0300 (Mon, 06 May 2024) $
#$Revision: 291735 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/90/9009096.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_9009096
loop_
_publ_author_name
'Wyckoff, R. W. G.'
_publ_section_title
;
 Second edition. Interscience Publishers, New York, New York
;
_journal_name_full               'Crystal Structures'
_journal_page_first              239
_journal_page_last               444
_journal_volume                  1
_journal_year                    1963
_chemical_formula_structural     IrSe2
_chemical_formula_sum            'Ir Se2'
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2c 2n'
_symmetry_space_group_name_H-M   'P n a m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   20.94
_cell_length_b                   5.93
_cell_length_c                   3.74
_cell_formula_units_Z            8
_cell_volume                     464.412
_database_code_amcsd             0011775
_exptl_crystal_density_diffrn    10.016
_cod_original_cell_volume        464.411
_cod_database_code               9009096
_amcsd_formula_title             IrSe2
loop_
_space_group_symop_operation_xyz
x,y,z
x,y,1/2-z
-x,-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,z
1/2-x,1/2+y,-z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ir1 -0.07600 -0.42700 0.25000
Ir2 -0.30400 -0.44200 0.25000
Se1 0.00700 0.27000 0.25000
Se2 -0.12100 -0.04500 0.25000
Se3 0.23700 0.32400 0.25000
Se4 -0.36300 -0.07400 0.25000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0011775
