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#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/28/7222862.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_7222862
loop_
_publ_author_name
'Amoretti, G.'
'Calestani, G.'
'Giori, D.C.'
_publ_section_title
;
 The refined structure of Th S2 and the implications on the superposition
 model analysis of Th S2: Gd(3+) spin Hamiltonian parameters
;
_journal_name_full
;
Zeitschrift fuer Naturforschung, Teil A. Physikalische Chemie, Kosmophysik
;
_journal_page_first              778
_journal_page_last               782
_journal_volume                  39
_journal_year                    1984
_chemical_formula_sum            'S2 Th'
_chemical_name_systematic        'Th 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            4
_cell_length_a                   7.267
_cell_length_b                   4.273
_cell_length_c                   8.615
_cell_volume                     267.512
_citation_journal_id_ASTM        ZTAKDZ
_cod_data_source_file            Amoretti_ZTAKDZ_1984_1780.cif
_cod_data_source_block           S2Th1
_cod_original_formula_sum        'S2 Th1'
_cod_database_code               7222862
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
Th1 Th+4 0.24745 0.25 0.11982 1 0.0
S1 S-2 0.8597 0.25 0.0698 1 0.0
S2 S-2 0.9703 0.25 0.6662 1 0.0
