#------------------------------------------------------------------------------
#$Date: 2016-03-22 22:58:41 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179042 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/04/4300498.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_4300498
loop_
_publ_author_name
'Lee, Chi-Shen'
'Kuan-Chen, Wang'
_journal_name_full               'Inorganic Chemistry'
_journal_paper_doi               10.1021/ic051447h
_journal_year                    2006
_chemical_formula_moiety         AuPb8In17S34
_chemical_formula_sum            'Au In17 Pb8 S34'
_chemical_formula_weight         4896.47
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 94.347(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   12.701(3)
_cell_length_b                   3.8794(9)
_cell_length_c                   27.359(6)
_cell_measurement_temperature    298(2)
_cell_volume                     1344.2(5)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    6.049
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Yes' changed to 'yes' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (79
times).

'_geom_bond_publ_flag' value 'No' changed to 'no' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (40 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               4300498
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'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_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
Pb1 Pb -0.52179(5) -1.2500 -0.36568(3) 0.02789(19) Uani 1 2 d S . .
Pb2 Pb 0.47872(5) -0.7500 0.13635(3) 0.02602(18) Uani 1 2 d S . .
Pb3 Pb 0.15088(5) -1.2500 -0.37279(2) 0.02396(18) Uani 1 2 d S . .
Pb4 Pb 0.14526(5) 0.2500 0.12339(2) 0.02059(17) Uani 1 2 d S . .
In5 In 0.37594(7) -0.2500 -0.00506(3) 0.0092(2) Uani 1 2 d S . .
In6 In -0.37521(7) -1.2500 -0.49646(3) 0.0092(2) Uani 1 2 d S . .
In7 In -0.12342(7) -1.7500 -0.48573(3) 0.0104(2) Uani 1 2 d S . .
In8 In 0.12452(7) 0.2500 -0.01772(4) 0.0112(2) Uani 1 2 d S . .
M9A Au -0.3167(2) -1.7500 -0.24298(5) 0.0280(3) Uiso 0.2086(15) 2 d SP . .
M9B In -0.3167(2) -1.7500 -0.24298(5) 0.0280(3) Uiso 0.626(4) 2 d SP . .
M9C Au -0.3556(10) -1.7500 -0.2458(3) 0.0280(3) Uiso 0.0414(15) 2 d SP . .
M9D In -0.3556(10) -1.7500 -0.2458(3) 0.0280(3) Uiso 0.124(4) 2 d SP . .
M10A In 0.00539(8) -0.7500 -0.25142(3) 0.0167(2) Uani 1 2 d S . .
M11A Au 0.3723(3) -0.7500 -0.25325(9) 0.0150(3) Uiso 0.0890(7) 2 d SP . .
M11B In 0.3723(3) -0.7500 -0.25325(9) 0.0150(3) Uiso 0.267(2) 2 d SP . .
M11C Au 0.32730(16) -0.7500 -0.25721(5) 0.0150(3) Uiso 0.1610(7) 2 d SP . .
M11D In 0.32730(16) -0.7500 -0.25721(5) 0.0150(3) Uiso 0.483(2) 2 d SP . .
In12 In -0.18561(7) -1.2500 -0.34097(3) 0.0108(2) Uani 1 2 d S . .
In13 In 0.18095(7) -0.2500 -0.16245(3) 0.0116(2) Uani 1 2 d S . .
S14 S -0.3273(3) -1.7500 -0.33359(13) 0.0146(7) Uani 1 2 d S . .
S15 S 0.3179(3) -0.7500 -0.34194(12) 0.0121(6) Uani 1 2 d S . .
S16 S -0.4863(5) -2.2500 -0.24844(15) 0.0431(14) Uani 1 2 d S . .
S17 S 0.0664(2) -1.7500 -0.45248(11) 0.0091(6) Uani 1 2 d S . .
S18 S 0.0358(3) -0.7500 -0.16003(12) 0.0119(6) Uani 1 2 d S . .
S19 S 0.3214(3) -0.7500 -0.16981(13) 0.0146(7) Uani 1 2 d S . .
S20 S -0.1610(3) -1.2500 -0.24379(14) 0.0211(8) Uani 1 2 d S . .
S21 S 0.2929(2) 0.2500 0.04244(12) 0.0090(6) Uani 1 2 d S . .
S22 S 0.5403(2) -0.2500 0.05536(11) 0.0084(6) Uani 1 2 d S . .
S23 S -0.2957(2) -1.7500 -0.54552(12) 0.0087(6) Uani 1 2 d S . .
S24 S -0.5417(2) -1.2500 -0.55472(12) 0.0091(6) Uani 1 2 d S . .
S25 S 0.2023(2) -0.2500 -0.06654(11) 0.0089(6) Uani 1 2 d S . .
S26 S -0.3167(3) -1.7500 -0.15430(12) 0.0127(6) Uani 1 2 d S . .
S27 S 0.0669(2) -0.2500 0.04630(11) 0.0091(6) Uani 1 2 d S . .
S28 S 0.1410(3) -0.2500 -0.25802(13) 0.0197(8) Uani 1 2 d S . .
S29 S -0.2026(2) -1.2500 -0.43681(11) 0.0081(6) Uani 1 2 d S . .
S30 S -0.0458(3) -0.7500 -0.34129(11) 0.0122(6) Uani 1 2 d S . .
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
Pb1 S15 2.921(3) 1_445 yes
Pb1 S15 2.921(3) 1_455 yes
Pb1 S24 3.069(3) 3_424 yes
Pb1 S24 3.069(3) 3_434 yes
Pb2 S26 2.897(3) 3_525 yes
Pb2 S26 2.897(3) 3_535 yes
Pb2 S16 3.061(4) 3_525 yes
Pb2 S22 3.090(2) 1_545 yes
Pb2 S22 3.090(2) . yes
Pb3 S15 2.950(3) . yes
Pb3 S15 2.950(3) 1_545 yes
Pb3 S23 3.000(3) 3_524 yes
Pb3 S17 3.052(2) . yes
Pb3 S17 3.052(2) 1_565 yes
Pb4 S27 2.981(2) . yes
Pb4 S27 2.981(2) 1_565 yes
Pb4 S26 2.990(3) 3_545 yes
Pb4 S26 2.990(3) 3_535 yes
Pb4 S21 3.008(3) . yes
In5 S22 2.562(3) . yes
In5 S21 2.602(2) . yes
In5 S21 2.602(2) 1_545 yes
In5 S22 2.648(2) 3_645 yes
In5 S22 2.648(2) 3_655 yes
In5 S25 2.670(3) . yes
In6 S24 2.549(3) . yes
In6 S23 2.606(2) 1_565 yes
In6 S23 2.606(2) . yes
In6 S29 2.632(3) . yes
In6 S24 2.657(2) 3_434 yes
In6 S24 2.657(2) 3_424 yes
In7 S17 2.511(3) . yes
In7 S29 2.602(2) . yes
In7 S29 2.602(2) 1_545 yes
In7 S23 2.631(3) . yes
In7 S17 2.707(2) 3_514 yes
In7 S17 2.707(2) 3_524 yes
In8 S27 2.497(3) 3 yes
In8 S25 2.593(2) . yes
In8 S25 2.593(2) 1_565 yes
In8 S21 2.598(3) . yes
In8 S27 2.750(2) . yes
In8 S27 2.750(2) 1_565 yes
M9A S26 2.426(4) . yes
M9A S14 2.473(4) . yes
M9A S20 2.771(4) . yes
M9A S20 2.771(4) 1_545 yes
M9A S16 2.895(5) . yes
M9A S16 2.895(5) 1_565 yes
M9C S14 2.457(8) . yes
M9C S26 2.514(8) . yes
M9C S16 2.551(9) . yes
M9C S16 2.551(9) 1_565 yes
M10A S30 2.495(3) . yes
M10A S18 2.501(3) . yes
M10A S28 2.610(3) . yes
M10A S28 2.610(3) 1_545 yes
M10A S20 2.888(3) . yes
M10A S20 2.888(3) 1_565 yes
M11A M11C 0.573(2) . yes
M11A S19 2.419(4) . yes
M11A S15 2.472(4) . yes
M11A S16 2.640(5) 1_675 yes
M11A S16 2.640(5) 1_665 yes
M11C S15 2.312(4) . yes
M11C S19 2.398(4) . yes
In12 S29 2.615(3) . yes
In12 S30 2.630(2) . yes
In12 S30 2.630(2) 1_545 yes
In12 S20 2.653(4) . yes
In12 S14 2.664(3) . yes
In12 S14 2.664(3) 1_565 yes
In13 S25 2.618(3) . yes
In13 S28 2.625(4) . yes
In13 S19 2.653(3) 1_565 yes
In13 S19 2.653(3) . yes
In13 S18 2.681(2) . yes
In13 S18 2.681(2) 1_565 yes
S14 In12 2.664(3) 1_545 yes
S15 Pb1 2.921(3) 1_665 no
S15 Pb1 2.921(3) 1_655 no
S15 Pb3 2.950(3) 1_565 no
S16 M9D 2.551(9) 1_545 no
S16 M9C 2.551(9) 1_545 no
S16 M11B 2.640(5) 1_435 no
S16 M11A 2.640(5) 1_435 no
S16 M11B 2.640(5) 1_445 no
S16 M11A 2.640(5) 1_445 no
S16 M9B 2.895(5) 1_545 no
S16 M9A 2.895(5) 1_545 no
S17 In7 2.707(2) 3_514 no
S17 In7 2.707(2) 3_524 no
S17 Pb3 3.052(2) 1_545 no
S18 In13 2.681(2) 1_545 no
S19 In13 2.653(3) 1_545 no
S20 M9B 2.771(4) 1_565 no
S20 M9A 2.771(4) 1_565 no
S20 M10A 2.888(3) 1_545 no
S21 In5 2.602(2) 1_565 no
S22 In5 2.648(2) 3_645 no
S22 In5 2.648(2) 3_655 no
S22 Pb2 3.090(2) 1_565 no
S23 In6 2.606(2) 1_545 no
S23 Pb3 3.000(3) 3_524 no
S24 In6 2.657(2) 3_434 no
S24 In6 2.657(2) 3_424 no
S24 Pb1 3.069(3) 3_424 no
S24 Pb1 3.069(3) 3_434 no
S25 In8 2.593(2) 1_545 no
S26 Pb2 2.897(3) 3_525 no
S26 Pb2 2.897(3) 3_535 no
S26 Pb4 2.990(3) 3_545 no
S26 Pb4 2.990(3) 3_535 no
S27 In8 2.497(3) 3 no
S27 In8 2.750(2) 1_545 no
S27 Pb4 2.981(2) 1_545 no
S28 M10A 2.610(3) 1_565 no
S29 In7 2.602(2) 1_565 no
S30 In12 2.630(2) 1_565 no
