#------------------------------------------------------------------------------
#$Date: 2015-10-10 01:21:22 +0200 (Sat, 10 Oct 2015) $
#$Revision: 163809 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/1/53/61/1536184.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_1536184
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            'Ba5 I3 P5'
_chemical_name_systematic        'Ba5 (P4) P I3'
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 92.2
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   42.664
_cell_length_b                   4.5632
_cell_length_c                   9.431
_cell_volume                     1834.715
_citation_journal_id_ASTM        ZAACAB
_cod_data_source_file            Nuss_ZAACAB_2003_789.cif
_cod_data_source_block           Ba5I3P5
_cod_database_code               1536184
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,-z
-x,-y,-z
x,-y,z
x+1/2,y+1/2,z
-x+1/2,y+1/2,-z
-x+1/2,-y+1/2,-z
x+1/2,-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
Ba3 Ba+2 0.638405 0 0.58478 1 0.0
Ba5 Ba+2 0.739996 0 0.77569 1 0.0
P3 P-1 0.13037 0 0.8263 1 0.0
P1 P-1 0.20934 0 0.9734 1 0.0
P5 P-1 0.51416 0 0.6049 1 0.0
P2 P-1 0.17986 0 0.7829 1 0.0
I2 I-1 0.710008 0 0.39591 1 0.0
Ba4 Ba+2 0.657572 0 0.04936 1 0.0
Ba1 Ba+2 0.059106 0 0.7943 1 0.0
I1 I-1 0.124996 0 0.29932 1 0.0
I3 I-1 0.55146 0 0.06781 1 0.0
P4 P-1 0.56391 0 0.5603 1 0.0
Ba2 Ba+2 0.041776 0 0.34932 1 0.0
