#------------------------------------------------------------------------------
#$Date: 2016-03-22 22:58:41 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179042 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/04/4300497.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_4300497
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         AgPb8In17S34
_chemical_formula_sum            'Ag In17 Pb8 S34'
_chemical_formula_weight         4807.37
_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                 94.36(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   12.657(3)
_cell_length_b                   3.8810(8)
_cell_length_c                   27.459(6)
_cell_measurement_temperature    571(2)
_cell_volume                     1344.9(5)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    5.935
_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 (77
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 (56 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               4300497
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 1.47825(6) -1.7500 0.63392(3) 0.0268(3) Uani 1 2 d S . .
Pb2 Pb 0.47954(6) 0.7500 0.13565(3) 0.0254(3) Uani 1 2 d S . .
Pb3 Pb 1.14951(6) -1.7500 0.62612(3) 0.0235(3) Uani 1 2 d S . .
Pb4 Pb 0.14778(6) 0.7500 0.12371(2) 0.0217(3) Uani 1 2 d S . .
In5 In 0.37571(7) 0.2500 -0.00497(4) 0.0092(3) Uani 1 2 d S . .
In6 In 1.37510(7) -1.2500 0.49602(4) 0.0094(3) Uani 1 2 d S . .
In7 In 1.12358(8) -1.7500 0.48489(4) 0.0106(3) Uani 1 2 d S . .
In8 In 0.12439(8) 0.7500 -0.01706(4) 0.0110(3) Uani 1 2 d S . .
M9A In 1.3030(4) -0.7500 0.24248(9) 0.0221(5) Uiso 0.452(7) 2 d SP . .
M9B Ag 1.3030(4) -0.7500 0.24248(9) 0.0221(5) Uiso 0.151(2) 2 d SP . .
M9C In 1.3371(6) -0.7500 0.24436(14) 0.0221(5) Uiso 0.298(7) 2 d SP . .
M9D Ag 1.3371(6) -0.7500 0.24436(14) 0.0221(5) Uiso 0.099(2) 2 d SP . .
M10 In 0.98953(9) -0.7500 0.25184(3) 0.0195(3) Uani 1 2 d S . .
M11A In 0.6340(3) 0.2500 0.25392(7) 0.0175(4) Uiso 0.512(6) 2 d SP . .
M11B Ag 0.6340(3) 0.2500 0.25392(7) 0.0175(4) Uiso 0.1706(19) 2 d SP . .
M11C In 0.6697(6) 0.2500 0.25610(16) 0.0175(4) Uiso 0.238(6) 2 d SP . .
M11D Ag 0.6697(6) 0.2500 0.25610(16) 0.0175(4) Uiso 0.0794(19) 2 d SP . .
In12 In 1.18577(8) -1.2500 0.34035(4) 0.0110(3) Uani 1 2 d S . .
In13 In 0.81885(9) -0.2500 0.16150(4) 0.0117(3) Uani 1 2 d S . .
S14 S 1.3272(3) -1.7500 0.33291(15) 0.0150(8) Uani 1 2 d S . .
S15 S 0.6839(3) 0.2500 0.34325(14) 0.0124(7) Uani 1 2 d S . .
S16 S 0.4982(4) -0.2500 0.24940(12) 0.0348(16) Uani 1 2 d S . .
S17 S 1.2954(3) -1.7500 0.54464(14) 0.0096(7) Uani 1 2 d S . .
S18 S 0.9633(3) -0.7500 0.16070(14) 0.0121(7) Uani 1 2 d S . .
S19 S 0.6784(3) 0.2500 0.16776(15) 0.0132(8) Uani 1 2 d S . .
S20 S 0.8436(4) -1.7500 0.75631(17) 0.0221(9) Uani 1 2 d S . .
S21 S 0.2938(3) 0.7500 0.04281(13) 0.0093(7) Uani 1 2 d S . .
S22 S 0.5402(3) 0.2500 0.05479(13) 0.0082(7) Uani 1 2 d S . .
S23 S 1.5417(3) -2.2500 0.55460(14) 0.0087(7) Uani 1 2 d S . .
S24 S 1.2022(3) -1.2500 0.43597(13) 0.0090(7) Uani 1 2 d S . .
S25 S 0.7983(3) -0.2500 0.06576(13) 0.0088(7) Uani 1 2 d S . .
S26 S 0.3180(3) 0.2500 0.15466(14) 0.0113(7) Uani 1 2 d S . .
S27 S 0.0670(3) 0.2500 0.04672(13) 0.0091(7) Uani 1 2 d S . .
S28 S 1.1492(4) -1.7500 0.74225(16) 0.0159(8) Uani 1 2 d S . .
S29 S 0.9330(3) -1.7500 0.45291(13) 0.0091(7) Uani 1 2 d S . .
S30 S 1.0432(3) -0.7500 0.34118(14) 0.0124(7) 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 2.927(3) 3_736 yes
Pb1 S15 2.927(3) 3_746 yes
Pb1 S23 3.069(3) 1_565 yes
Pb1 S23 3.069(3) . yes
Pb2 S26 2.895(3) . yes
Pb2 S26 2.895(3) 1_565 yes
Pb2 S22 3.089(3) 1_565 yes
Pb2 S22 3.089(3) . yes
Pb2 S16 3.114(3) 1_565 yes
Pb3 S15 2.941(3) 3_746 yes
Pb3 S15 2.941(3) 3_736 yes
Pb3 S17 3.007(4) . yes
Pb3 S29 3.037(3) 3_716 yes
Pb3 S29 3.037(3) 3_726 yes
Pb4 S26 2.975(3) 1_565 yes
Pb4 S26 2.975(3) . yes
Pb4 S27 2.992(3) . yes
Pb4 S27 2.992(3) 1_565 yes
Pb4 S21 2.996(4) . yes
In5 S22 2.551(4) . yes
In5 S21 2.601(3) . yes
In5 S21 2.601(3) 1_545 yes
In5 S22 2.644(3) 3_655 yes
In5 S22 2.644(3) 3_665 yes
In5 S25 2.661(4) 3_655 yes
In6 S23 2.553(4) 1_565 yes
In6 S17 2.602(3) . yes
In6 S17 2.602(3) 1_565 yes
In6 S24 2.638(4) . yes
In6 S23 2.651(3) 3_816 yes
In6 S23 2.651(3) 3_826 yes
In7 S29 2.504(4) . yes
In7 S24 2.600(3) 1_545 yes
In7 S24 2.600(3) . yes
In7 S17 2.623(4) . yes
In7 S29 2.717(3) 3_726 yes
In7 S29 2.717(3) 3_716 yes
In8 S27 2.496(4) 3_565 yes
In8 S25 2.590(3) 3_655 yes
In8 S25 2.590(3) 3_665 yes
In8 S21 2.601(4) . yes
In8 S27 2.748(3) . yes
In8 S27 2.748(3) 1_565 yes
M9A S26 2.433(4) 1_645 yes
M9A S14 2.479(5) 1_565 yes
M9A S20 2.687(5) 3_726 yes
M9A S20 2.687(5) 3_736 yes
M9C S14 2.444(6) 1_565 yes
M9C S26 2.457(5) 1_645 yes
M9C S16 2.810(6) 1_655 yes
M9C S16 2.810(6) 1_645 yes
M10 S30 2.495(4) . yes
M10 S18 2.499(4) . yes
M10 S28 2.630(3) 3_726 yes
M10 S28 2.630(3) 3_736 yes
M10 S20 2.889(4) 3_736 yes
M10 S20 2.889(4) 3_726 yes
M11A S19 2.473(4) . yes
M11A S15 2.486(5) . yes
M11A S16 2.589(4) . yes
M11A S16 2.589(4) 1_565 yes
M11C S15 2.386(6) . yes
M11C S19 2.436(6) . yes
M11C S16 2.907(7) . yes
M11C S16 2.907(7) 1_565 yes
In12 S24 2.618(4) . yes
In12 S30 2.651(3) 1_545 yes
In12 S30 2.651(3) . yes
In12 S20 2.652(5) 3_726 yes
In12 S14 2.659(3) 1_565 yes
In12 S14 2.659(3) . yes
In13 S25 2.622(4) . yes
In13 S28 2.643(5) 3_736 yes
In13 S19 2.646(3) 1_545 yes
In13 S19 2.646(3) . yes
In13 S18 2.667(3) 1_565 yes
In13 S18 2.667(3) . yes
S14 M9D 2.444(6) 1_545 no
S14 M9C 2.444(6) 1_545 no
S14 M9A 2.479(5) 1_545 no
S14 M9B 2.479(5) 1_545 no
S14 In12 2.659(3) 1_545 no
S15 Pb1 2.927(3) 3_736 no
S15 Pb1 2.927(3) 3_746 no
S15 Pb3 2.941(3) 3_746 no
S15 Pb3 2.941(3) 3_736 no
S16 M11B 2.589(4) 1_545 no
S16 M11A 2.589(4) 1_545 no
S16 M9D 2.810(6) 1_455 no
S16 M9C 2.810(6) 1_455 no
S16 M9D 2.810(6) 1_465 no
S16 M9C 2.810(6) 1_465 no
S16 M11D 2.907(7) 1_545 no
S16 M11C 2.907(7) 1_545 no
S17 In6 2.602(3) 1_545 no
S18 In13 2.667(3) 1_545 no
S19 In13 2.646(3) 1_565 no
S20 In12 2.652(5) 3_726 no
S20 M9A 2.687(5) 3_726 no
S20 M9B 2.687(5) 3_726 no
S20 M9A 2.687(5) 3_736 no
S20 M9B 2.687(5) 3_736 no
S20 M10 2.889(4) 3_736 no
S20 M10 2.889(4) 3_726 no
S21 In5 2.601(3) 1_565 no
S22 In5 2.644(3) 3_655 no
S22 In5 2.644(3) 3_665 no
S22 Pb2 3.089(3) 1_545 no
S23 In6 2.553(4) 1_545 no
S23 In6 2.651(3) 3_816 no
S23 In6 2.651(3) 3_826 no
S23 Pb1 3.069(3) 1_545 no
S24 In7 2.600(3) 1_565 no
S25 In8 2.590(3) 3_655 no
S25 In8 2.590(3) 3_665 no
S25 In5 2.661(4) 3_655 no
S26 M9B 2.433(4) 1_465 no
S26 M9A 2.433(4) 1_465 no
S26 M9D 2.457(5) 1_465 no
S26 M9C 2.457(5) 1_465 no
S26 Pb2 2.895(3) 1_545 no
S26 Pb4 2.975(3) 1_545 no
S27 In8 2.496(4) 3_565 no
S27 In8 2.748(3) 1_545 no
S27 Pb4 2.992(3) 1_545 no
S28 M10 2.630(3) 3_726 no
S28 M10 2.630(3) 3_736 no
S28 In13 2.643(5) 3_736 no
S29 In7 2.717(3) 3_726 no
S29 In7 2.717(3) 3_716 no
S29 Pb3 3.037(3) 3_716 no
S29 Pb3 3.037(3) 3_726 no
S30 In12 2.651(3) 1_565 no
