#------------------------------------------------------------------------------
#$Date: 2015-10-12 17:54:09 +0200 (Mon, 12 Oct 2015) $
#$Revision: 166138 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/4/34/43/4344317.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_4344317
loop_
_publ_author_name
'Dismukes, J.P.'
'White, J.G.'
_publ_section_title
;
 The preparation, properties and crystal structures of some scandium
 sulfides in the range Sc2 S3 - Sc S
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1220
_journal_page_last               1228
_journal_volume                  3
_journal_year                    1964
_chemical_formula_sum            'S3 Sc2.055'
_chemical_name_systematic        'Sc2.055 S3'
_space_group_IT_number           166
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   3.657
_cell_length_b                   3.657
_cell_length_c                   17.91
_cell_volume                     207.432
_citation_journal_id_ASTM        INOCAJ
_cod_data_source_file            Dismukes_INOCAJ_1964_1727.cif
_cod_data_source_block           S3Sc2.055
_cod_original_cell_volume        207.4322
_cod_database_code               4344317
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
-x+y,-x,z
y,x,-z
-x,-x+y,-z
x-y,-y,-z
-x,-y,-z
y,-x+y,-z
x-y,x,-z
-y,-x,z
x,x-y,z
-x+y,y,z
x+2/3,y+1/3,z+1/3
-y+2/3,x-y+1/3,z+1/3
-x+y+2/3,-x+1/3,z+1/3
y+2/3,x+1/3,-z+1/3
-x+2/3,-x+y+1/3,-z+1/3
x-y+2/3,-y+1/3,-z+1/3
-x+2/3,-y+1/3,-z+1/3
y+2/3,-x+y+1/3,-z+1/3
x-y+2/3,x+1/3,-z+1/3
-y+2/3,-x+1/3,z+1/3
x+2/3,x-y+1/3,z+1/3
-x+y+2/3,y+1/3,z+1/3
x+1/3,y+2/3,z+2/3
-y+1/3,x-y+2/3,z+2/3
-x+y+1/3,-x+2/3,z+2/3
y+1/3,x+2/3,-z+2/3
-x+1/3,-x+y+2/3,-z+2/3
x-y+1/3,-y+2/3,-z+2/3
-x+1/3,-y+2/3,-z+2/3
y+1/3,-x+y+2/3,-z+2/3
x-y+1/3,x+2/3,-z+2/3
-y+1/3,-x+2/3,z+2/3
x+1/3,x-y+2/3,z+2/3
-x+y+1/3,y+2/3,z+2/3
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
Sc2 Sc+2 0 0 0.5 0.37 0.0
Sc1 Sc+2 0 0 0 1 0.0
S1 S-2 0 0 0.25 1 0.0
