#------------------------------------------------------------------------------
#$Date: 2018-09-27 06:13:35 +0200 (Thu, 27 Sep 2018) $
#$Revision: 211196 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/1/53/64/1536401.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_1536401
loop_
_publ_author_name
'Derrien, G.'
'Tillard, M.'
'Manteghetti, A.P.'
'Belin, C.'
_publ_section_title
;
 Phosphorus oligomerization in Zintl phases: synthesis, crystal structure
 and bonding analysis of mixed alkali and alkaline-earth metal phosphides
;
_journal_name_full
'Zeitschrift fuer Anorganische und Allgemeine Chemie'
_journal_page_first              1601
_journal_page_last               1609
_journal_volume                  629
_journal_year                    2003
_chemical_formula_sum            'Ba5 P4'
_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                   8.33
_cell_length_b                   16.503
_cell_length_c                   8.405
_cell_volume                     1155.435
_citation_journal_id_ASTM        ZAACAB
_cod_data_source_file            Derrien_ZAACAB_2003_1114.cif
_cod_data_source_block           Ba5P4
_cod_database_code               1536401
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
Ba2 Ba+2 0.42695 0.39777 0.66738 1 0.0
P1 P-3 0.2541 0.4473 0.0061 1 0.0
P2 P-2 0.158 0.25 0.5999 1 0.0
P3 P-2 0.3551 0.25 0.4076 1 0.0
Ba3 Ba+2 0.25436 0.25 0.00215 1 0.0
Ba1 Ba+2 0.58881 0.10371 0.16064 1 0.0
