#------------------------------------------------------------------------------
#$Date: 2015-10-10 07:28:16 +0300 (Sat, 10 Oct 2015) $
#$Revision: 164948 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/70/1537007.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_1537007
loop_
_publ_author_name
'Reiser, S.'
'Brunklaus, G.'
'Hong, J.H.'
'Chan, J.C.C.'
'Pfitzner, A.'
'Eckert, H.'
_publ_section_title
;
 (Cu I)3 P4 S4: preparation, structural and NMR spectroscopic
 characterization of a copper(I) halide adduct with beta- (P4 S4)
;
_journal_name_full               'Chemistry - A European Journal'
_journal_page_first              4228
_journal_page_last               4233
_journal_volume                  8
_journal_year                    2002
_chemical_formula_sum            'Cu3 I3 P4 S4'
_chemical_name_systematic        '(Cu I)3 (P4 S4)'
_space_group_IT_number           185
_symmetry_space_group_name_Hall  'P 6c -2'
_symmetry_space_group_name_H-M   'P 63 c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   19.082
_cell_length_b                   19.082
_cell_length_c                   6.691
_cell_volume                     2109.937
_citation_journal_id_ASTM        CEUJED
_cod_data_source_file            Reiser_CEUJED_2002_674.cif
_cod_data_source_block           Cu3I3P4S4
_cod_database_code               1537007
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x-y,x,z+1/2
-y,x-y,z
-x,-y,z+1/2
-x+y,-x,z
y,-x+y,z+1/2
y,x,z
-x+y,y,z+1/2
-x,-x+y,z
-y,-x,z+1/2
x-y,-y,z
x,x-y,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
P1 P 0.33631 0.42757 0.0725 1 0.0
I2 I-1 0.1986 0.53194 0.08692 1 0.0
I1 I-1 0.13279 0.13279 0.70708 1 0.0
Cu1 Cu+1 0.12585 0.12585 0.3159 1 0.0
S3 S 0.41056 0.41056 -0.1338 1 0.0
S1 S 0.30521 0.30521 0.4649 1 0.0
P3 P 0.40082 0.40082 0.3173 1 0.0
S2 S 0.22096 0.32404 0.064 1 0.0
Cu2 Cu+1 0.3332 0.53916 -0.0155 1 0.0
P2 P 0.23724 0.23724 0.2182 1 0.0
