#------------------------------------------------------------------------------
#$Date: 2017-10-06 18:24:22 +0200 (vie 06 de oct de 2017) $
#$Revision: 201816 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/63/9016356.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_9016356
loop_
_publ_author_name
'Lutz, H. D.'
'Muller, B.'
'Schmidt, T.'
'Stingl, T.'
_publ_section_title
;
 Structure refinement of pyrite-type ruthenium disulfide, RuS2,
 and ruthenium diselenide, RuSe2
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              2003
_journal_page_last               2005
_journal_paper_doi               10.1107/S0108270190001925
_journal_volume                  46
_journal_year                    1990
_chemical_formula_sum            'Ru S2'
_chemical_name_mineral           Laurite
_space_group_IT_number           205
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.6106
_cell_length_b                   5.6106
_cell_length_c                   5.6106
_cell_volume                     176.615
_database_code_amcsd             0010195
_exptl_crystal_density_diffrn    6.213
_cod_original_sg_symbol_H-M      'P a 3'
_cod_database_code               9016356
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+z,x,1/2-y
z,1/2-x,1/2+y
1/2-z,1/2+x,y
-z,-x,-y
1/2+y,1/2-z,-x
1/2-y,-z,1/2+x
-y,1/2+z,1/2-x
y,z,x
x,1/2-y,1/2+z
1/2-x,1/2+y,z
1/2+x,y,1/2-z
-x,-y,-z
1/2-z,-x,1/2+y
-z,1/2+x,1/2-y
1/2+z,1/2-x,-y
z,x,y
1/2-y,1/2+z,x
1/2+y,z,1/2-x
y,1/2-z,1/2+x
-y,-z,-x
-x,1/2+y,1/2-z
1/2+x,1/2-y,-z
1/2-x,-y,1/2+z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ru 0.00225 0.00225 0.00225 -0.00013 -0.00013 -0.00013
S 0.00305 0.00305 0.00305 0.00023 0.00023 0.00023
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ru 0.00000 0.00000 0.00000
S 0.38831 0.38831 0.38831
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0010195
