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#$Date: 2018-09-27 07:13:35 +0300 (Thu, 27 Sep 2018) $
#$Revision: 211196 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/53/85/1538595.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1538595
loop_
_publ_author_name
'Jobic, S.'
'Drew, M.G.B.'
'Deniard, P.'
'Rouxel, J.'
'Brec, R.'
'David, W.I.F.'
_publ_section_title
;
 Properties of the transition metal dichalcogenides: The case of Ir S2 and
 Ir Se2
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              315
_journal_page_last               327
_journal_volume                  89
_journal_year                    1990
_chemical_formula_sum            'Ir S2'
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.791
_cell_length_b                   3.5673
_cell_length_c                   5.6242
_cell_volume                     397.071
_citation_journal_id_ASTM        JSSCBI
_cod_data_source_file            Jobic_JSSCBI_1990_344.cif
_cod_data_source_block           Ir1S2
_cod_original_formula_sum        'Ir1 S2'
_cod_database_code               1538595
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,-y,z+1/2
x+1/2,-y+1/2,-z+1/2
-x,y+1/2,-z
-x,-y,-z
x-1/2,y,-z-1/2
-x-1/2,y-1/2,z-1/2
x,-y-1/2,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Ir2 Ir 0.30376 0.25 0.55993 1 0.0
S1 S 0.3585 0.25 0.93876 1 0.0
S4 S 0.99081 0.25 0.27304 1 0.0
S3 S 0.76309 0.25 0.32801 1 0.0
Ir1 Ir 0.07692 0.25 0.57601 1 0.0
S2 S 0.62468 0.25 0.54688 1 0.0
