#------------------------------------------------------------------------------
#$Date: 2015-10-10 00:04:15 +0200 (Sat 10 de Oct de 2015) $
#$Revision: 163554 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/60/1536001.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_1536001
loop_
_publ_author_name
'Nilges, S.'
'Nilges, T.'
'Pfitzner, A.'
'Haeuseler, H.'
_publ_section_title
;
 (Cu Br)2 P8 Se3: preparation, structural, and vibrational sprectroscopic
 characterization of an adduct of P8 Se3 cages to Cu2 Br2 rhombs
;
_journal_name_full               'Journal of Molecular Structure'
_journal_page_first              89
_journal_page_last               94
_journal_volume                  706
_journal_year                    2004
_chemical_formula_sum            'Br2 Cu2 P8 Se3'
_chemical_name_systematic        '(Cu Br)2 P8 Se3'
_space_group_IT_number           57
_symmetry_space_group_name_Hall  '-P 2c 2b'
_symmetry_space_group_name_H-M   'P b c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.761
_cell_length_b                   11.957
_cell_length_c                   13.858
_cell_volume                     1451.699
_citation_journal_id_ASTM        JMOSB4
_cod_data_source_file            Nilges_JMOSB4_2004_1382.cif
_cod_data_source_block           Br2Cu2P8Se3
_cod_original_cell_volume        1451.698
_cod_database_code               1536001
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z+1/2
x,-y+1/2,-z
-x,y+1/2,-z+1/2
-x,-y,-z
x,y,-z-1/2
-x,y-1/2,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
Br1 Br-1 0.0837 0.07533 0.25 1 0.0
Br2 Br-1 -0.2701 -0.125 0.25 1 0.0
P2 P 0.0887 -0.1951 0.39241 1 0.0
Cu1 Cu+1 -0.2061 0.07193 0.25 1 0.0
P4 P 0.202 -0.0627 0.4777 1 0.0
P3 P 0.4802 -0.2579 0.41878 1 0.0
Se1 Se-2 -0.0886 -0.25 0.5 1 0.0
Se2 Se-2 0.4204 -0.07668 0.38919 1 0.0
P1 P -0.2549 0.1622 0.38995 1 0.0
Cu2 Cu+1 0.0078 -0.12497 0.25 1 0.0
