#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/07/8100731.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_8100731
loop_
_publ_author_name
'Nuss, Jürgen'
'Jansen, Martin'
_publ_section_title
;
Crystal structure of barium arsenide auride, Ba₈As₅Au
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              313
_journal_page_last               313
_journal_volume                  217
_journal_year                    2002
_chemical_formula_moiety         'Ba8 As5 Au'
_chemical_formula_structural     'Ba8 As5 Au'
_chemical_formula_sum            'As5 Au Ba8'
_chemical_formula_weight         1670.29
_chemical_name_common            'barium arsenide auride'
_space_group_IT_number           220
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'I -4bd 2c 3'
_symmetry_space_group_name_H-M   'I -4 3 d'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.9607(7)
_cell_length_b                   9.9607(7)
_cell_length_c                   9.9607(7)
_cell_measurement_temperature    293(2)
_cell_volume                     988.26(12)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    5.613
_cod_database_code               8100731
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'
'y+1/4, x+1/4, z+1/4'
'-y+1/4, -x+3/4, z+3/4'
'y+3/4, -x+1/4, -z+3/4'
'-y+3/4, x+3/4, -z+1/4'
'x+1/4, z+1/4, y+1/4'
'-x+3/4, z+3/4, -y+1/4'
'-x+1/4, -z+3/4, y+3/4'
'x+3/4, -z+1/4, -y+3/4'
'z+1/4, y+1/4, x+1/4'
'z+3/4, -y+1/4, -x+3/4'
'-z+3/4, y+3/4, -x+1/4'
'-z+1/4, -y+3/4, x+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-x+1/2, y+1, -z+1'
'x+1, -y+1, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1, -x+1, -y+1/2'
'-z+1, -x+1/2, y+1'
'-z+1/2, x+1, -y+1'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1, -x+1'
'y+1, -z+1, -x+1/2'
'-y+1, -z+1/2, x+1'
'y+3/4, x+3/4, z+3/4'
'-y+3/4, -x+5/4, z+5/4'
'y+5/4, -x+3/4, -z+5/4'
'-y+5/4, x+5/4, -z+3/4'
'x+3/4, z+3/4, y+3/4'
'-x+5/4, z+5/4, -y+3/4'
'-x+3/4, -z+5/4, y+5/4'
'x+5/4, -z+3/4, -y+5/4'
'z+3/4, y+3/4, x+3/4'
'z+5/4, -y+3/4, -x+5/4'
'-z+5/4, y+5/4, -x+3/4'
'-z+3/4, -y+5/4, x+5/4'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ba1 Ba 0.06930(3) 0.06930(3) 0.06930(3) 0.01873(16) Uani 1 16 c d S . .
As2 As 0.3750 0.0000 0.2500 0.0171(2) Uani 0.83 12 a d SP . .
Au2 Au 0.3750 0.0000 0.2500 0.0171(2) Uani 0.17 12 a d SP . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ba1 Au2 3.3015(4) 10_545 ?
Ba1 As2 3.3015(4) 10_545 ?
Ba1 Au2 3.3015(4) 6_455 ?
Ba1 As2 3.3015(4) 6_455 ?
Ba1 Au2 3.3015(4) 2_554 ?
Ba1 As2 3.3015(4) 2_554 ?
Ba1 Au2 3.6039(5) 9 ?
Ba1 As2 3.6039(5) 9 ?
Ba1 Au2 3.6039(5) 5 ?
Ba1 As2 3.6039(5) 5 ?
Ba1 As2 3.6039(4) . ?
As2 Ba1 3.3015(4) 2 ?
As2 Ba1 3.3015(4) 39_444 ?
As2 Ba1 3.3015(4) 13 ?
As2 Ba1 3.3015(4) 27_544 ?
As2 Ba1 3.6039(5) 38_544 ?
As2 Ba1 3.6039(5) 16_545 ?
As2 Ba1 3.6039(4) 28_445 ?
