#------------------------------------------------------------------------------
#$Date: 2016-02-16 18:55:33 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176466 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/10/8101054.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_8101054
loop_
_publ_author_name
'Mudring, Anja-Verena'
'Jansen, Martin'
_publ_section_title
;
Crystal structure of dicesium rubidium auride oxide, Cs~2~RbAuO
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              325
_journal_page_last               325
_journal_volume                  216
_journal_year                    2001
_chemical_formula_moiety         Cs2RbAuO
_chemical_formula_structural     (RbCs2)AuO
_chemical_formula_sum            'Au Cs2 O Rb'
_chemical_formula_weight         564.24
_chemical_name_common            'cesium rubidium auride oxide'
_space_group_IT_number           194
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   7.714(2)
_cell_length_b                   7.714(2)
_cell_length_c                   7.049(1)
_cell_measurement_temperature    293(2)
_cell_volume                     363.26(14)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    5.159
_cod_original_formula_sum        'O Rb Cs2 Au'
_cod_database_code               8101054
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -z-1/2'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+y, z-1/2'
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Au Au 0.3333 0.6667 0.7500 0.0653(10) Uani 1 2 d S . .
Cs Cs 0.15899(10) 0.3180(2) 0.2500 0.0392(8) Uani 0.61(3) 6 d SP . .
Rb Rb 0.15899(10) 0.3180(2) 0.2500 0.0392(8) Uani 0.39(3) 6 d SP . .
O O 0.0000 0.0000 0.0000 0.036(5) Uani 1 2 d S . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Au 0.0409(8) 0.0409(8) 0.114(2) 0.000 0.000 0.0204(4)
Cs 0.0358(9) 0.0188(9) 0.0573(13) 0.000 0.000 0.0094(4)
Rb 0.0358(9) 0.0188(9) 0.0573(13) 0.000 0.000 0.0094(4)
O 0.037(8) 0.037(8) 0.035(12) 0.000 0.000 0.018(4)
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
Au Rb 3.8584(10) 13_566 ?
Au Cs 3.8584(10) 13_566 ?
Au Rb 3.8584(10) 15_666 ?
Au Cs 3.8584(10) 15_666 ?
Au Rb 3.8584(10) 14_556 ?
Au Cs 3.8584(10) 14_556 ?
Au Rb 3.8584(10) 14_566 ?
Au Cs 3.8584(10) 14_566 ?
Au Rb 3.8584(10) 15_556 ?
Au Cs 3.8584(10) 15_556 ?
Au Cs 3.8584(10) 13_666 ?
Au Rb 3.8584(10) 13_666 ?
Cs O 2.7601(11) 1_441 ?
Cs O 2.7601(11) 4_661 ?
Cs Rb 3.679(3) 2 ?
Cs Cs 3.679(3) 2 ?
Cs Rb 3.679(3) 3 ?
Cs Cs 3.679(3) 3 ?
Cs Au 3.8584(10) 13_566 ?
Cs Au 3.8584(10) 13_666 ?
Cs Rb 4.035(3) 2_665 ?
Cs Cs 4.035(3) 2_665 ?
Cs Rb 4.035(3) 3_565 ?
Cs Cs 4.035(3) 3_565 ?
O Rb 2.7601(12) 13_669 ?
O Cs 2.7601(12) 1_669 ?
O Cs 2.7601(12) 13_669 ?
O Rb 2.7601(12) 1_669 ?
O Rb 2.7601(11) 15_669 ?
O Cs 2.7601(11) 3_669 ?
O Cs 2.7601(11) 15_669 ?
O Rb 2.7601(11) 3_669 ?
O Cs 2.7601(12) 14_669 ?
O Rb 2.7601(12) 2_669 ?
O Rb 2.7601(12) 14_669 ?
O Cs 2.7601(12) 2_669 ?