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#$Date: 2018-09-27 07:13:35 +0300 (Thu, 27 Sep 2018) $
#$Revision: 211196 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/42/4344287.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_4344287
loop_
_publ_author_name
'Rollo, J.R.'
'Robinson, W.T.'
'Burns, G.R.'
'Clark, R.J.H.'
'Dawes, H.M.'
'Hursthouse, M.B.'
_publ_section_title
;
 A new polymorph of tetraphosphorus triselenide, alpha'P4 Se3: An x-ray,
 Raman, and XPS study of the normal crystalline phases and a DSC study of
 the crystalline and the orientationally disordered phases of P4 Se3
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2889
_journal_page_last               2894
_journal_volume                  29
_journal_year                    1990
_chemical_formula_sum            'P4 Se3'
_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            8
_cell_length_a                   10.977
_cell_length_b                   9.845
_cell_length_c                   13.803
_cell_volume                     1491.670
_citation_journal_id_ASTM        INOCAJ
_cod_data_source_file            Rollo_INOCAJ_1990_1826.cif
_cod_data_source_block           P4Se3
_cod_original_cell_volume        1491.671
_cod_database_code               4344287
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
Se4 Se 0.0674 0.75 0.8554 1 0.0
P1 P -0.427 0.1377 0.7503 1 0.0
P4 P -0.2379 0.6371 0.8375 1 0.0
P3 P -0.5331 0.25 0.9696 1 0.0
P2 P -0.2781 0.25 0.8246 1 0.0
P6 P -0.0241 0.75 0 1 0.0
Se1 Se -0.5568 0.0761 0.8665 1 0.0
Se2 Se -0.3311 0.25 0.9812 1 0.0
Se3 Se -0.1538 0.5769 0.9777 1 0.0
P5 P -0.0948 0.75 0.7584 1 0.0
