#------------------------------------------------------------------------------
#$Date: 2018-09-27 07:13:35 +0300 (Thu, 27 Sep 2018) $
#$Revision: 211196 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/42/8104208.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_8104208
loop_
_publ_author_name
'Ruck, M.'
'Hoppe, D.'
'Simon, P.'
_publ_section_title
;
 Phosphorus-rich phosphorus selenides P(14+x)Se (x = 1, 5)
;
_journal_name_full
'Zeitschrift fuer Kristallographie (149,1979-)'
_journal_page_first              265
_journal_page_last               268
_journal_volume                  220
_journal_year                    2005
_chemical_formula_sum            'P4.68 Se0.3125'
_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            4
_cell_length_a                   9.963
_cell_length_b                   3.231
_cell_length_c                   13.412
_cell_volume                     431.738
_citation_journal_id_ASTM        ZEKRDZ
_cod_data_source_file            Ruck_ZEKRDZ_2005_1738.cif
_cod_data_source_block           P4.68Se0.3125
_cod_original_cell_volume        431.7383
_cod_database_code               8104208
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
Se1 Se-2 0.42 0.25 0.3684 0.31 0.0
P1 P 0.22351 0.25 0.27105 1 0.0
P5 P 0.3968 0.1 0.3697 0.34 0.0
P4 P 0.29816 0.25 0.51565 1 0.0
P2 P 0.10109 0.75 0.33342 1 0.0
P3 P 0.15225 0.75 0.49786 1 0.0
