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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/4/12/45/4124500.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_4124500
loop_
_publ_author_name
'Hess, R.F.'
'Gordon, P.L.'
'Tait, C.D.'
'Dorhout, P.K.'
'Abney, K.D.'
_publ_section_title
;
 Synthesis and structural characterization of the first quaternary
 plutonium thiophosphates : K3 Pu (P S4)2 and A Pu P2 S7 (A = K, Rb,Cs)
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1327
_journal_page_last               1333
_journal_volume                  124
_journal_year                    2002
_chemical_formula_sum            'K P2 Pu S7'
_chemical_name_systematic        'K Pu (P2 S7)'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.218
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.641
_cell_length_b                   12.255
_cell_length_c                   9.0152
_cell_volume                     1065.142
_citation_journal_id_ASTM        JACSAT
_cod_data_source_file            Hess_JACSAT_2002_326.cif
_cod_data_source_block           K1P2Pu1S7
_cod_original_formula_sum        'K1 P2 Pu1 S7'
_cod_database_code               4124500
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z+1/2
-x,-y,-z
x,-y-1/2,z-1/2
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
S5 S-2 0.9095 0.8331 -0.0725 1 0.0
S1 S-2 0.0163 0.4404 0.1804 1 0.0
S6 S-2 0.6254 0.7938 0.1119 1 0.0
P2 P+5 0.7226 0.8999 -0.0226 1 0.0
S2 S-2 0.6621 0.5244 -0.0704 1 0.0
S4 S-2 0.627 0.555 0.2898 1 0.0
P1 P+5 0.1867 0.5371 0.1981 1 0.0
Pu1 Pu+3 0.8563 0.6429 0.1082 1 0.0
S7 S-2 0.7502 0.0555 0.0785 1 0.0
S3 S-2 0.1492 0.6949 0.1452 1 0.0
K1 K+1 0.3929 0.6936 0.8686 1 0.0
