#------------------------------------------------------------------------------
#$Date: 2015-10-10 01:13:29 +0200 (Sat, 10 Oct 2015) $
#$Revision: 163805 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/1/53/61/1536181.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_1536181
loop_
_publ_author_name
'Nuss, J.'
'Jansen, M.'
_publ_section_title
;
 Ba3 P3 I2 und Ba5 P5 I3: Stufenweise Oxidation von Bariumphosphid mit Iod
;
_journal_name_full
'Zeitschrift fuer Anorganische und Allgemeine Chemie'
_journal_page_first              387
_journal_page_last               393
_journal_volume                  629
_journal_year                    2003
_chemical_formula_sum            'Ba3 I2 P3'
_chemical_name_systematic        'Ba3 (P3) I2'
_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                   17.195
_cell_length_b                   4.6244
_cell_length_c                   14.272
_cell_volume                     1134.860
_citation_journal_id_ASTM        ZAACAB
_cod_data_source_file            Nuss_ZAACAB_2003_788.cif
_cod_data_source_block           Ba3I2P3
_cod_original_cell_volume        1134.86
_cod_database_code               1536181
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
Ba1 Ba+2 0.37122 0.25 0.88358 1 0.0
P2 P-1 0.71031 0.25 0.25048 1 0.0
P1 P-1 0.72763 0.25 0.99557 1 0.0
I2 I-1 0.49113 0.25 0.63528 1 0.0
P3 P-1 0.7875 0.25 0.1252 1 0.0
Ba3 Ba+2 0.1446 0.25 0.04181 1 0.0
Ba2 Ba+2 0.65934 0.25 0.78757 1 0.0
I1 I-1 0.46963 0.25 0.11355 1 0.0
