#------------------------------------------------------------------------------
#$Date: 2018-09-27 07:13:35 +0300 (Thu, 27 Sep 2018) $
#$Revision: 211196 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/52/79/1527924.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_1527924
loop_
_publ_author_name
'Penney, G.J.'
'Sheldrick, G.M.'
_publ_section_title
;
 Crystal and molecular structure of tetraphosphorus pentaselenide
;
_journal_name_full
;
Journal of the Chemical Society A: Inorganic, Physical, Theoretical (1966-1971)
;
_journal_page_first              245
_journal_page_last               248
_journal_volume                  1971
_journal_year                    1971
_chemical_formula_sum            'P4 Se5'
_space_group_IT_number           33
_symmetry_space_group_name_Hall  'P -2ac -2n'
_symmetry_space_group_name_H-M   'P n 21 a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.79
_cell_length_b                   11.19
_cell_length_c                   6.66
_cell_volume                     953.180
_citation_journal_id_ASTM        JCSIAP
_cod_data_source_file            Penney_JCSIAP_1971_1862.cif
_cod_data_source_block           P4Se5
_cod_original_cell_volume        953.1798
_cod_original_sg_symbol_Hall     'P 2c -2n (-x,z,y)'
_cod_database_code               1527924
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z
-x+1/2,y+1/2,z+1/2
x+1/2,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
Se1 Se 0.8112 0.637 0.361 1 0.0
P2 P 0.8905 0.4806 0.8049 1 0.0
Se2 Se 0.717 0.5 0.7923 1 0.0
Se5 Se 0.9878 0.2537 0.1767 1 0.0
Se4 Se 0.9308 0.2871 0.716 1 0.0
P4 P 0.6784 0.5162 0.4563 1 0.0
Se3 Se 0.7311 0.3388 0.3265 1 0.0
P3 P 0.9017 0.348 0.3985 1 0.0
P1 P 0.9428 0.5348 0.4883 1 0.0
